1211-29-6 structure, C13H20O3

(-)-methyl jasmonate

CAS No.

1211-29-6

Formula:

C13H20O3

Basic Info

Formula
C13H20O3
Molecular Weight
224.296
Exact Mass
224.141
LogP
2.5011
PSA
43.37
Synonyms

(-)-METHYL JASMONATE

Methyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate

JASMONICACIDMETHYLESTER

METHYL JASMONATE

CYCLOPENTANEACETICACID, 3-OXO-2-(2Z)-2-PENTEN-1-YL-, METHYL ESTER, (1R,2R)-

METHYL (+/-)-JASMONATE

JASMONIC ACID METHYL ESTER

expand collapse

Properties

Density
1.003g/cm3
Boiling Point
302.9ºC at 760mmHg
Flash Point
128.6ºC
Refractive Index
n20/D 1.474(lit.)

Safety Info

HS Code
2918300090

MSDS

SDS 1.0
expand collapse
Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name (-)-methyl jasmonate

1.2 Other means of identification

Product number -
Other names Methyl 2-((1R,2R)-3-oxo-2-((Z)-pent-2-en-1-yl)cyclopentyl)acetate

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

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

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
(-)-methyl jasmonate (-)-methyl jasmonate 1211-29-6 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

/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 if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the 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. /Poisons A and B/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Wear self contained breathing apparatus for fire fighting if necessary.

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

Soak up with inert absorbent material and dispose of as hazardous waste. 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

Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage.

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 no data available
Colour Colorless liquid
Odour Sharp persistent odor
Melting point/ freezing point 25 °C
Boiling point or initial boiling point and boiling range 302.9ºC at 760mmHg
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 128.6ºC
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water, 340 mg/L at 25°C (est)
Partition coefficient n-octanol/water (log value) log Kow = 2.76 (est)
Vapour pressure 3.37X10-4 mm Hg at 25°C (est)
Density and/or relative density 1.003g/cm3
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

Stable under recommended storage conditions.

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

Hazardous decomposition products formed under fire conditions. - Carbon oxides

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

Biodegradation data in soil or water were not available. (SRC, 2013)

12.3 Bioaccumulative potential

An estimated BCF of 31 was calculated in fish for methyl jasmonate(SRC), using an estimated log Kow of 2.76(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).

12.4 Mobility in soil

Using a structure estimation method based on molecular connectivity indices(1), the Koc of methyl jasmonate can be estimated to be 150(SRC). According to a classification scheme(2), this estimated Koc value suggests that methyl jasmonate is expected to have high 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: no data available IMDG: no data available IATA: no data available

14.2 UN Proper Shipping Name

ADR/RID: no data available
IMDG: no data available
IATA: no data available

14.3 Transport hazard class(es)

ADR/RID: no data available IMDG: no data available IATA: no data available

14.4 Packing group, if applicable

ADR/RID: no data available IMDG: no data available IATA: no data available

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
(-)-methyl jasmonate (-)-methyl jasmonate 1211-29-6 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 19, 2017
Revision Date Aug 19, 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.

Spectrum

NMR Spectrum 1H NMR : Predict
expand collapse

Analysis Methods

Van Den Dool and Kratz RI, non-polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
HP-5MS
Retention index
1655.4
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)
Reference
Andriamaharavo, N.R.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2014.
Van Den Dool and Kratz RI, non-polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
CP Sil 5 CB
Retention index
1629.
Temperature Control
Method
custom temperature program
Comments
25. m/0.25 mm/0.25 μm, He; Program: 60C (1min) => 20C/min => 170C => 4C/min => 290C
Reference
Blake, P.S.Taylor, J.M.Finch-Savage, W.E.Identification of abscisic acid, indole-3-acetic acid, jasmonic acid, indole-3-acetonitrile, methyl jasmonate and gibberellins in developing, dormant and startified seeds of ash (Fraxinus excelsior)Plant Growth Regul.2002, 37, 2, 119-125.
Van Den Dool and Kratz RI, non-polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
CP Sil 5 CB
Retention index
1629.
Temperature Control
Method
custom temperature program
Comments
25. m/0.25 mm/0.25 μm, He; Program: 60C (1min) => 20C/min => 170C => 4C/min => 290C
Reference
Blake, P.S.Taylor, J.M.Finch-Savage, W.E.Identification of abscisic acid, indole-3-acetic acid, jasmonic acid, indole-3-acetonitrile, methyl jasmonate and gibberellins in developing, dormant and startified seeds of ash (Fraxinus excelsior)Plant Growth Regul.2002, 37, 2, 119-125.
Van Den Dool and Kratz RI, polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-Wax
Retention index
2338.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, 2. K/min; T<sub>start</sub>: 50. C; T<sub>end</sub>: 230. C
Reference
Shimoda, M.Shigematsu, H.Shiratsuchi, H.Osajima, Y.Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusionJ. Agric. Food Chem.1995, 43, 6, 1616-1620.
Van Den Dool and Kratz RI, polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
DB-Wax
Retention index
2338.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, He, 2. K/min; T<sub>start</sub>: 50. C; T<sub>end</sub>: 230. C
Reference
Shimoda, M.Shigematsu, H.Shiratsuchi, H.Osajima, Y.Comparison of volatile compounds among different grades of green tea and their relations to odor attributesJ. Agric. Food Chem.1995, 43, 6, 1621-1625.

Synthesis Route

Related Compound Information