112-55-0 structure, C12H26S

1-Dodecanethiol

CAS No.

112-55-0

Formula:

C12H26S

Basic Info

Formula
C12H26S
Molecular Weight
202.4
Exact Mass
202.176
LogP
4.8371
PSA
38.8
Synonyms

MERCAPTAN C12

pennfloatm

dodecyl mercaptan

Dodecylthiol

1-Dodecanethiol

Penfloat S

n-dodecyl-mercaptan

lauryl mercaptan

n-Dodecylthiol

n-1-dodecanethiol

NDM

Pennfloat S

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Properties

Appearance & Physical State
clear liquid
Density
0.845
Boiling Point
266-283ºC
Melting Point
-7ºC
Flash Point
87ºC
Refractive Index
1.458-1.46
Water Solubility
IMMISCIBLE
Stability
Stable under normal temperatures and pressures.
Storage Condition
Store in a cool, dry place. Keep container closed when not in use.
Vapor Density
7 (vs air)
Vapor Pressure
0.00861mmHg at 25°C

Safety Info

RTECS
JR3155000
Safety Statements
S26-S37/39
WGK Germany
3
Risk Statements
R36/37/38
HS Code
2930909090
RIDADR
UN 1208 3/PG 2
Packing Group
II; III
Caution Statement
P273; P280; P305 + P351 + P338; P310; P501
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 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-Dodecanethiol

1.2 Other means of identification

Product number -
Other names pennfloatm

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Flavouring Agent: FLAVOURING_AGENT
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

Skin corrosion, Category 1C

Skin sensitization, Category 1A

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H317 May cause an allergic skin reaction

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P273 Avoid release to the environment.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/…

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

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

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P391 Collect spillage.

Storage

P405 Store locked up.

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
1-Dodecanethiol 1-Dodecanethiol 112-55-0 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

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

Liquid is irritating to skin, eyes, and mucous membranes. Ingestion may cause nausea. Repeated skin exposure can cause dermatitis and may produce a sensitizing effect. (USCG, 1999)

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

/SRP:/ Basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 m1/kg up to 200 ml of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Administer activated charcoal ... . Cover skin burns with dry sterile dressings after decontamination ... . /Sulfur and related compounds/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Dry chem, or carbon dioxide. Water or foam may cause frothing. Water may be ineffective on fire. Cool exposed containers with water.

5.2 Specific hazards arising from the chemical

Special Hazards of Combustion Products: Poisonous and irritating gases (e.g., sulfur dioxide) are generated in fires. (USCG, 1999)

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

Personal protection: self-contained breathing apparatus. Collect leaking and spilled liquid in sealable containers as far as possible. Carefully collect remainder.

6.3 Methods and materials for containment and cleaning up

Collect leaking and spilled liquid in sealable containers as far as possible. Carefully collect remainder. Personal protection: self-contained breathing apparatus.

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

Separated from strong oxidants.Separated from strong oxidants.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

Recommended Exposure Limit: 15 Min Ceiling value: 0.5 ppm (4.1 mg/cu m).

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 clear liquid
Colour Colorless, water-white, or pale-yellow, oily liquid [Note: A solid below 15 degrees F].
Odour MILD CHARACTERISTIC
Melting point/ freezing point -7ºC
Boiling point or initial boiling point and boiling range 266-283°C(lit.)
Flammability Class IIIA Combustible Liquid: Fl.P. at or above 60°C and below 93.33°C.Combustible.
Lower and upper explosion limit / flammability limit no data available
Flash point 120°C
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water:IMMISCIBLE
Partition coefficient n-octanol/water (log value) log Kow = 6.18 (est)
Vapour pressure 0.00861mmHg at 25°C
Density and/or relative density 0.845g/mLat 25°C(lit.)
Relative vapour density 7 (vs air)
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

Combustible when exposed to heat or flame.LAURYL MERCAPTAN is incompatible with bases, oxidizing agents, reducing agents and alkali metals. Easily oxidized to disulfide.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

...They will react with water, steam, or acids to produce toxic...vapors... /Mercaptans/

10.6 Hazardous decomposition products

When heated to decomposition it emits toxic fumes of /sulfur oxides/.

11.Toxicological information

Acute toxicity

  • Oral: LD50 Mouse oral 4225 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: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

An estimated BCF of 360 was calculated for 1-dodecanethiol(SRC), using an estimated log Kow of 6.18(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is moderate(SRC), provided the compound is not metabolized by the organism(SRC).

12.4 Mobility in soil

Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1-dodecanethiol can be estimated to be 1.1X10+4(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1-dodecanethiol is expected to be immobile in soil.

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: UN1760 IMDG: UN1760 IATA: UN1760

14.2 UN Proper Shipping Name

ADR/RID: CORROSIVE LIQUID, N.O.S.
IMDG: CORROSIVE LIQUID, N.O.S.
IATA: CORROSIVE LIQUID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: unknown IMDG: unknown IATA: unknown

14.4 Packing group, if applicable

ADR/RID: II IMDG: II IATA: II

14.5 Environmental hazards

ADR/RID: yes IMDG: yes IATA: yes

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
1-Dodecanethiol 1-Dodecanethiol 112-55-0 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 Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 12, 2017
Revision Date Aug 12, 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: 1-Dodecanethiol 98.5+% (gc) Material Safety Data Sheet
Synonym: Lauryl mercaptan; Dodecyl Mercaptan; 1-Dodecyl Mercapta
CAS: 112-55-0
Section 1 - Chemical Product   MSDS Name:1-Dodecanethiol 98.5+% (gc) Material Safety Data Sheet
Synonym:Lauryl mercaptan; Dodecyl Mercaptan; 1-Dodecyl Mercapta

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
112-55-0 1-Dodecanethiol 98.0 203-984-1
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May cause dermatitis. May cause reddening of the skin. Chronic exposure may result in sensitization.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Repeated exposure may cause sensitization dermatitis.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion:
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:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water fog, dry chemical, carbon dioxide, or regular foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed.
Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
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 prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Always use a NIOSH or European Standard EN 149 approved respirator when necessary.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: colorless to light yellow
Odor: skunk-like
pH: Not available.
Vapor Pressure: 154 mm Hg @20C
Viscosity: Not available.
Boiling Point: 266 - 283 deg C @ 760.00mm Hg
Freezing/Melting Point: -7 deg C
Autoignition Temperature: 230 deg C ( 446.00 deg F)
Flash Point: 99 deg C ( 210.20 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 350 deg C
Solubility in water: Insoluble.
Specific Gravity/Density: .8450g/cm3
Molecular Formula: C12H26S
Molecular Weight: 202.40

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, strong bases, alkali metals.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen sulfide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 112-55-0: JR3155000 LD50/LC50:
Not available.
Carcinogenicity:
1-Dodecanethiol - Not listed by ACGIH, IARC, or NTP.
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

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

Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 112-55-0: No information available.
United Kingdom Occupational Exposure Limits
United Kingdom Maximum Exposure Limits
Canada
CAS# 112-55-0 is listed on Canada's DSL List.
CAS# 112-55-0 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 112-55-0 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
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Analysis Methods

Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Packed
Active Phase(℃)
Apiezon M
Retention index
1536.
Temperature Control
130.
Method
isothermal
Comments
He or N2, Chromosorb W, AW-DMCS; Column length: 2.1 m
Reference
Garbuzov, V.G.Misharina, T.A.Aerov, A.F.Golovnya, R.V.Gas chromatographic retention indices for sulphur(II)-containing organic substancesJ. Anal. Chem. USSR (Engl. Transl.)1985, 40, 4, 576-586.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Packed
Active Phase(℃)
SE-30
Retention index
1520.
Temperature Control
130.
Method
isothermal
Comments
Column length: 1.5 m
Reference
Golovnya, R.V.Arsen'ev, Y.N.Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfidesBull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.)1970, 6, 4, 1316-1318.
Kovats' RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
Apiezon M
Retention index
1536.
Temperature Control
Method
custom temperature program
Comments
Program: not specified
Reference
Zhu, X.H.Wang, W.Schramm, K.-W.Niu, W.Prediction of the Kova´ ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical DescriptorsChromatographia2007, 65, 11-12, 719-724.
Kovats' RI, polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
PEG-20M
Retention index
1773.
Temperature Control
Method
custom temperature program
Comments
Program: not specified
Reference
Zhu, X.H.Wang, W.Schramm, K.-W.Niu, W.Prediction of the Kova´ ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical DescriptorsChromatographia2007, 65, 11-12, 719-724.

Toxicity

MUTATION DATA
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Type of Test
Cytogenetic analysis
Exposure Route
Inhalation
Species Observed
Dose/Duration
5020 ug/m3/16W
Toxic Effects
--
Reference
Biologicheskii Zhurnal Armenii. Biological Journal of Armenia. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.19- 1966- Volume(issue)/page/year: 27(6),102,1974

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