isobutyric acid

CAS No. 79-31-2

Formula: C4H8O2
Basic Info

Isobutyric acid, also known as 2-methylpropanoic acid, is a carboxylic acid with structural formula (CH3)2-CH-COOH.
It is found in the free state in carobs (Ceratonia siliqua), in vanilla and in the root of Arnica dulcis, and as an ethyl ester in croton oil.
Isobutyric acid is an isomer of n-butyric acid; they have the same chemical formula C4H8O2 but a different structure.

Formula
C4H8O2
Molecular Weight
88.1051
Exact Mass
88.0524
LogP
0.727
PSA
37.3
Synonyms

Isobutyric acid

Propanoic acid, 2-methyl-

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Properties
Appearance & Physical State
COLOURLESS LIQUID , WITH CHARACTERISTIC ODOUR
Density
0.948
Boiling Point
153-154ºC
Melting Point
-47ºC
Flash Point
59ºC
Refractive Index
1.392-1.394
Water Solubility
210 g/L (20 ºC)
Vapor Density
3.04 (vs air)
Vapor Pressure
1.5 mm Hg ( 20 °C)
Safety Info
RTECS
NQ4375000
Safety Statements
23-36/37/39
WGK Germany
1
Risk Statements
R21/22
HS Code
2915600000
RIDADR
UN 2529
Hazard Class
3
Packing Group
III
Caution Statement
P210; P260; P280; P303 + P361 + P353; P305 + P351 + P338; P370 + P378
Hazard Codes
Hazard Declaration
MSDS
SDS 1.0
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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name isobutyric acid

1.2 Other means of identification

Product number -
Other names Isobutyric acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Food additives -> Flavoring Agents
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
isobutyric acid isobutyric acid 79-31-2 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest. Refer for medical attention.

In case of skin contact

Remove contaminated clothes. Rinse skin with plenty of water or shower.

In case of eye contact

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

If swallowed

Give one or two glasses of water to drink. Do NOT induce vomiting. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Inhalation causes irritation of nose and throat. Ingestion causes irritation of mouth and stomach. Contact with eyes or skin causes irritation. (USCG, 1999)

4.3 Indication of immediate medical attention and special treatment needed, if necessary

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR as necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Organic acids and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Extinguish with dry chemical, alcohol foam, or carbon dioxide.

5.2 Specific hazards arising from the chemical

Excerpt from ERG Guide 132 [Flammable Liquids - Corrosive]: Flammable/combustible material. May be ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water. (ERG, 2016)

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Remove all ignition sources. Collect leaking and spilled liquid in covered containers as far as possible. Wash away remainder with plenty of water.

6.3 Methods and materials for containment and cleaning up

Environmental considerations: Land spill: Dig a pit, pond, lagoon, holding area to contain liquid or solid material. Dike surface flow using soil, sand bags, foamed polyurethane, or foamed concrete. Absorb bulk liquid with fly ash or cement powder. Neutralize with agricultural lime (CaO), crushedd limestone (CaCO3) or sodium bicarbonate (NaHCO3). /SRP: If time permits, pits, ponds, lagoons, soak holes, or holding areas should be contained with a flexible impermeable membrane liner./

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Fireproof. Separated from strong bases and food and feedstuffs.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state COLOURLESS LIQUID , WITH CHARACTERISTIC ODOUR
Colour Colorless liquid
Odour Pungent odor like that of butyric acid, but not as unpleasant
Melting point/ freezing point -47ºC
Boiling point or initial boiling point and boiling range 153-154°C(lit.)
Flammability Flammable. Gives off irritating or toxic fumes (or gases) in a fire.
Lower and upper explosion limit / flammability limit Lower flammable limit: 2.0% by volume, Upper flammable limit: 9.2% by volume
Flash point 55°C
Auto-ignition temperature 440°C
Decomposition temperature no data available
pH no data available
Kinematic viscosity 1.126 mPa.s
Solubility In water:210 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 1.5 mm Hg ( 20 °C)
Density and/or relative density 0.95g/mLat 25°C(lit.)
Relative vapour density 3.04 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable during transport.

10.3 Possibility of hazardous reactions

/2-Methylpropanoic acid/ is combustible.The vapour is heavier than air.ISOBUTYRIC ACID corrodes aluminum and other metals. Flammable hydrogen gas may accumulate in enclosed spaces in which this reaction has taken place (USCG, 1999).

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

2-Methylpropanoic acid can react with oxidizing materials.

10.6 Hazardous decomposition products

When heated to decomposition it emits acrid smoke and fumes.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Rat oral 2518 mg/kg
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: LC50 /Oncorhynchus mykiss/ (Rainbow trout) 286 mg/L/96 hr, static /Purity 99.4%
  • Toxicity to daphnia and other aquatic invertebrates: EC50; Species: Daphnia magna (Water flea); Conditions: freshwater, pH 8; Concentration: 1000 mg/L for 24 hr; Effect: behavior, equilibrium /Conditions of bioassay not specified in source examined
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

ANAEROBIC: Isobutyric acid is reported to be susceptible to anaerobic biodegradation(1). Under anaerobic conditions, isobutyric acid was metabolized by an enriched acetate culture cross acclimated with isobutyric acid at a rate of 250 mg/L following a 3 day lag period(2).

12.3 Bioaccumulative potential

An estimated BCF of 3 was calculated in fish for isobutyric acid(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

The Koc of isobutyric acid is estimated as 77(SRC), using a log Kow of 0.94(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that isobutyric acid is expected to have high mobility in soil. The pKa of isobutyric acid is 4.84(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN2529 IMDG: UN2529 IATA: UN2529

14.2 UN Proper Shipping Name

ADR/RID: ISOBUTYRIC ACID
IMDG: ISOBUTYRIC ACID
IATA: ISOBUTYRIC ACID

14.3 Transport hazard class(es)

ADR/RID: 8 IMDG: 8 IATA: 8

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
isobutyric acid isobutyric acid 79-31-2 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 17, 2017
Revision Date Aug 17, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
MSDS
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Name: Isobutyric Acid 99+% Material Safety Data Sheet
Synonym: 2-Methylpropionic Acid; Isopropylfromic Acid; Dimethylacetic Acid
CAS: 79-31-2
Section 1 - Chemical Product   MSDS Name:Isobutyric Acid 99+% Material Safety Data Sheet
Synonym:2-Methylpropionic Acid; Isopropylfromic Acid; Dimethylacetic Acid

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
79-31-2 Isobutyric Acid >99 201-195-7
Hazard Symbols: XN C
Risk Phrases: 10 21/22 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Flammable. Harmful in contact with skin and if swallowed. Causes burns.Corrosive.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Harmful if absorbed through the skin. Causes skin burns.
Ingestion:
Harmful if swallowed. May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract. Inhalation may be fatal as a result of spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. Vapors may cause dizziness or suffocation.
Chronic:
None

Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Vapors may form an explosive mixture with air.
During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire.
Use water spray to keep fire-exposed containers cool. Containers may explode in the heat of a fire. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Do NOT use water directly on fire. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT get water inside containers. Do NOT use straight streams of water.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Clean up spills immediately, observing precautions in the Protective Equipment section. Scoop up with a nonsparking tool, then place into a suitable container for disposal. Remove all sources of ignition. Use a spark-proof tool.
Provide ventilation. Do not get water inside containers. A vapor suppressing foam may be used to reduce vapors.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Wash hands before eating. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Do not get in eyes, on skin, or on clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep away from heat, sparks and flame. Do not ingest or inhale. Do not allow contact with water. Discard contaminated shoes. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Keep from contact with moist air and steam.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Keep container closed when not in use. Store in a tightly closed container. Flammables-area. Store protected from moisture.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 79-31-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear, colorless
Odor: Pungent odor of rancid butter.
pH: Not available.
Vapor Pressure: 1.0 mm Hg @ 20 C
Viscosity: Not available.
Boiling Point: 154 deg C
Freezing/Melting Point: -47 deg C
Autoignition Temperature: 500 deg C ( 932.00 deg F)
Flash Point: 55 deg C ( 131.00 deg F)
Explosion Limits, lower: 2.0
Explosion Limits, upper: 9.0
Decomposition Temperature: Not available.
Solubility in water: Insoluble in water.
Specific Gravity/Density: 0.949
Molecular Formula: C4H8O2
Molecular Weight: 88.0548

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
High temperatures, mechanical shock, incompatible materials, ignition sources, moisture, excess heat, strong oxidants, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 79-31-2: NQ4375000 LD50/LC50:
CAS# 79-31-2: Oral, rat: LD50 = 280 uL/kg; Skin, rabbit: LD50 = 500 uL/kg.
Carcinogenicity:
Isobutyric Acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: ISOBUTYRIC ACID
Hazard Class: 3 (8)
UN Number: 2529
Packing Group: III
IMO
Shipping Name: ISOBUTYRIC ACID
Hazard Class: 3.3 (8)
UN Number: 2529
Packing Group: III
RID/ADR
Shipping Name: ISOBUTYRIC ACID
Hazard Class: 3
UN Number: 2529
Packing group: III
USA RQ: CAS# 79-31-2: 5000 lb final RQ (Listed under Butyric acid); 2270 kg fina

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN C
Risk Phrases:
R 10 Flammable.
R 21/22 Harmful in contact with skin and if
swallowed.
R 34 Causes burns.
Safety Phrases:
S 9 Keep container in a well-ventilated place.
S 16 Keep away from sources of ignition - No
smoking.
S 33 Take precautionary measures against static
discharges.
S 50A Do not mix with acids.
WGK (Water Danger/Protection)
CAS# 79-31-2: 1
Canada
CAS# 79-31-2 is listed on Canada's DSL List.
CAS# 79-31-2 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79-31-2 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A
Spectrum
NMR Spectrum 1H NMR : 90 MHz in CDCl3
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IR Spectrum IR : liquid film
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Mass Spectrum Mass
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