2078-54-8 structure, C12H18O

propofol

CAS No.

2078-54-8

Formula:

C12H18O

Basic Info

Propofol is an anesthetic used in veterinary medicine.

Formula
C12H18O
Molecular Weight
178.271
Exact Mass
178.136
LogP
3.639
PSA
20.23
Synonyms

Disoprivan

2-hydroxy-1,3-diisopropylbenzene

Disoprofol

2,5-DIHYDRO-5-OXO-1-PHENYL-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID DIMETHYLAMIDE

Phenol, 2,6-bis(1-methylethyl)-

2,6-Diisopropylphenol

2,6-di-iso-Propylphenol

Propofolum

2,6-i-Pr2-C6H3-OH

Diisopropylphenol

2,6-di(propan-2-yl)phenol

2,6-Bis(1-methylethyl)phenol (2,6-Bis(isopropyl)phenol

Diprivan

Fresofol

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Properties

Appearance & Physical State
light yellow liquid
Density
0.962
Boiling Point
256ºC (764 mmHg)
Melting Point
18ºC
Flash Point
107.5ºC
Refractive Index
1.513-1.515
Stability
Stable under normal temperatures and pressures.
Storage Condition
0-6ºC
Vapor Pressure
5.6 mm Hg ( 100 °C)

Safety Info

RTECS
SL0810000
Safety Statements
S26-S37/39
WGK Germany
3
Risk Statements
R22; R36/37/38
HS Code
2907199090
RIDADR
UN 2810
Hazard Class
6.1(b)
Packing Group
III
Caution Statement
P261; P305 + P351 + P338
Hazard Codes
Hazard Declaration
Caution Statement

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 11, 2017

Revision Date: Aug 11, 2017

1.Identification

1.1 GHS Product identifier

Product name propofol

1.2 Other means of identification

Product number -
Other names 2,6-Bis(1-methylethyl)phenol (2,6-Bis(isopropyl)phenol

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only. Intermediates
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

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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.

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

P271 Use only outdoors or in a well-ventilated area.

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/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

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

P337+P313 If eye irritation persists: Get medical advice/attention.

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

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

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

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
propofol propofol 2078-54-8 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

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

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

If overdosage occurs, /propofol/... injectable emulsion administration should be discontinued immediately. Overdosage is likely to cause cardiorespiratory depression. Respiratory depression should be treated by artificial ventilation with oxygen. Cardiovascular depression may require repositioning of the patient by raising the patients legs, increasing the flow rate of iv fluids, and administering pressor agents and/or anticholinergic agents.

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

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

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

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

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

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 light yellow liquid
Colour Light-straw-colored liquid
Odour no data available
Melting point/ freezing point 208°C(dec.)(lit.)
Boiling point or initial boiling point and boiling range 256°C/764mmHg(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 113°C
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility no data available
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 5.6 mm Hg ( 100 °C)
Density and/or relative density 0.962g/mLat 25°C(lit.)
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Propofol is subject to oxidative degradation when exposed to oxygen. Intact containers are packaged using nitrogen to avoid oxygen exposure. if propofol is administered directly from the vial, administration should be completed within 12 hours after the vial is spiked. ... If Propofol emulsion is transferred to a syringe or other container prior to use, administration should be begun promptly and completed within six hours after the container is opened. After six hours, the product should be discarded and the lines should be flushed or discarded.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • 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

AEROBIC: Biodegradation data for propofol were not found in the literature. However, data were found for the structurally similar compound 2,6-dimethylphenol. 2,6-Dimethylphenol, present at 100 ppm with a microbial population of 30 mg/l, reached 30 to 100 percent of its theoretical biological oxygen demand after 14 days in a Japanese MITI aerobic activated sludge screening test(1). A similar screening test resulted in 94 percent biodegradation in activated sludge after 5 days(2). Based on the biodegradation data for this structurally similar compound, propofol may biodegrade in the natural environment. However, biodegradation of propofol may be slower than that of 2,6-dimethylphenol due to the increased branching of the isopropyl groups of propofol compared to the methyl groups of 2,6-dimethylphenol(3).

12.3 Bioaccumulative potential

An estimated BCF of 170 was calculated for propofol(SRC), using a log Kow of 3.79(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is high(SRC).

12.4 Mobility in soil

The Koc of propofol is estimated as 2700(SRC), using a log Kow of 3.79(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propofol is expected to have slight mobility 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: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.2 UN Proper Shipping Name

ADR/RID: unknown
IMDG: unknown
IATA: unknown

14.3 Transport hazard class(es)

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.4 Packing group, if applicable

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

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
propofol propofol 2078-54-8 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 Not 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 11, 2017
Revision Date Aug 11, 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: 2 6-Diisopropylphenol Tech. 90% Material Safety Data Sheet
Synonym:
CAS: 2078-54-8
Section 1 - Chemical Product   MSDS Name:2 6-Diisopropylphenol Tech. 90% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
2078-54-8 2,6-Diisopropylphenol,Tech. 90 218-206-6
Hazard Symbols: XN
Risk Phrases: 22

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
Harmful if swallowed. Causes gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
May cause respiratory tract irritation.
Chronic:
Not available.

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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
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.
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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate 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.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use only in a well-ventilated area.
Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2078-54-8: 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. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: yellow-tan
Odor: None reported.
pH: Not available.
Vapor Pressure: 5.6 mmHg @ 100
Viscosity: Not available.
Boiling Point: 256 deg C @ 764.00mmHg
Freezing/Melting Point: 18 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: soluble in toluene and alcohol
Specific Gravity/Density: .9620g/cm3
Molecular Formula: C12H18O
Molecular Weight: 178.27

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Oxidizing agents, bases, acid chlorides, acid anhydrides.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 2078-54-8: SL0810000 LD50/LC50:
CAS# 2078-54-8: Oral, mouse: LD50 = 1100 mg/kg; Oral, rat: LD50 = 500 mg/kg.
Oral rat LD50 = 500 Carcinogenicity:
2,6-Diisopropylphenol,Tech. - Not listed by ACGIH, IARC, or NTP.
Other:
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
Shipping Name: ALKYLPHENOLS, LIQUID, N.O.S.
Hazard Class: 8
UN Number: 3145
Packing Group: III
IMO
Shipping Name: ALKYLPHENOLS, LIQUID, N.O.S.
Hazard Class: 8
UN Number: 3145
Packing Group: III
RID/ADR
Shipping Name: ALKYLPHENOLS, LIQUID, N.O.S.
Hazard Class: 8
UN Number: 3145
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 2078-54-8: No information available.
Canada
CAS# 2078-54-8 is listed on Canada's DSL List.
CAS# 2078-54-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2078-54-8 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
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Analysis Methods

Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
1364.8
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, He; T<sub>start</sub>: 60. C; T<sub>end</sub>: 270. C
Reference
Tretyakov, K.V.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2014.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
OV-1
Retention index
1334.6
Temperature Control
Method
temperature ramp
Comments
8. K/min; T<sub>start</sub>: 35. C; T<sub>end</sub>: 300. C
Reference
Gautzsch, R.Zinn, P.Use of incremental models to estimate the retention indexes of aromatic compoundsChromatographia1996, 43, 3/4, 163-176.
Van Den Dool and Kratz RI, non-polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
1361.1
Temperature Control
Method
custom temperature program
Comments
50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) =&gt; 30C/min =&gt; 100C =&gt; 1C/min =&gt;
Reference
Mjøs, S.A.Meier, S.Boitsov, S.Alkylphenol retention indicesJ. Chromatogr. A2006, 1123, 1, 98-105.
Van Den Dool and Kratz RI, non-polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
1362.7
Temperature Control
Method
custom temperature program
Comments
50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) =&gt; 30C/min =&gt; 100C =&gt; 2C/min =&gt;
Reference
Mjøs, S.A.Meier, S.Boitsov, S.Alkylphenol retention indicesJ. Chromatogr. A2006, 1123, 1, 98-105.
Van Den Dool and Kratz RI, non-polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
1365.6
Temperature Control
Method
custom temperature program
Comments
50. m/0.25 mm/0.25 μm, He; Program: 60C(2min) =&gt; 30C/min =&gt; 100C =&gt; 4C/min =&gt;
Reference
Mjøs, S.A.Meier, S.Boitsov, S.Alkylphenol retention indicesJ. Chromatogr. A2006, 1123, 1, 98-105.

Related Compound Information