Basic information
- CAS
20073-13-6- Standard SMILES
CCC=CCC1C(=O)CCC1CC(=O)OC- InChIKey
GEWDNTWNSAZUDX-UHFFFAOYSA-N- Molecular formula
- C13H20O3
- Average molar mass
- 224.3 g/mol
- Monoisotopic mass
- 224.1412445
Overview
Methyl jasmonate has been reported in Artemisia tridentata with data available.
Names & identifiers
- Preferred name
- Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
- IUPAC
- methyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
- English name
- Methyl Jasmonate
- Molecular formula
- C13H20O3
- Molecular weight
- 224.3
Names & synonyms
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetateRefChem:815606254-705-539924-52-2Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl estermethyl 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate20073-13-61101843-02-0Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate(??)-Methyl Jasmonate3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, methyl esterMethylEJasmonate
Show more names
(Z)-trans-(+/-)-trans-Methyl jasmonaterac-trans JasMonic Acid Methyl EsterJasmonicacidmethylester=MethylJasmonateJasmonic Acid Impurity 2（rac-trans Jasmonic Acid Methyl Ester）Methyl-(+/-)Jasmonate=JasmonsreMethylester=JasmonicacidMethylestermethyl [1alpha,2beta(Z)]-(±)-3-oxo-2-(pent-2-enyl)cyclopentaneacetate(1R,2R)-rel-3-Oxo-2-(2Z)-2-penten-1-ylcyclopentaneacetic Acid Methyl EsterCyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2 R)-rel-
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)-rel-methyl (Z)-jasmonatebmse000551orb1221477SCHEMBL1301885DTXSID90859600MSK7921GEWDNTWNSAZUDX-UHFFFAOYSA-N
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 281
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 175 °C · 175 °C(Press: 0.08 Torr)
- Density
- 1 · 1,02 g/cm3
- Flash point
- 156 °C · 156°C
- storage temp.
- Refrigerator
- solubility
- Chloroform, Methanol
- form
- Oil
- color
- Colourless
- Odor
- 100 % · at 100.00 %. floral jasmin
- Odor Type
- floral
- LogP
- 2.945 · 2.945 (est)
- EPA Substance Registry System
- 3 · Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-pentenyl-, methyl ester, (1R,2R)-rel- (20073-13-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 81% (171 of 211) of all reports.
Warning
H302 (19%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 211 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory Information
Chemical: Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Methyl [1α,2β(Z)]-(±)-3-oxo-2-(pent-2-enyl)cyclopentaneacetate (EC: 243-497-1)
Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (19%)
Skin Sens. 1 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 23-24/25
- Hazard statements
- H317
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2R)-rel-: INACTIVE
Cyclopentaneacetic acid, 3-oxo-2-(2-penten-1-yl)-, methyl ester: ACTIVE
Applications
UsesJasmonic acid (J210520) analog, a constituent of essential oil of Jasmine.
Suppliers11 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海陶素生化科技有限公司021-33632979 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
上海杰股生物科技有限公司021-51698675 · [email protected]
Related reactions
1 records
Compound notes
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