Grundinformationen
- Standard-SMILES
CCCCCC1C(=O)CCC1CC(=O)OC- InChIKey
KVWWIYGFBYDJQC-UHFFFAOYSA-N- Summenformel
- C13H22O3
- Durchschnittliche Molmasse
- 226,31 g/mol
- Monoisotopische Masse
- 226,15689456
Namen und Bezeichner
- Bevorzugter Name
- Hedione
- IUPAC
- methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
Namen und Synonyme
Methyl dihydrojasmonate24851-98-7methyl 2-(3-oxo-2-pentylcyclopentyl)acetateHedioneKharismalCyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl esterMethyl (3-oxo-2-pentylcyclopentyl)acetateMethyl (2-pentyl-3-oxocyclopentyl)acetateFEMA No. 3408DTXSID20293253GW44CIE3YDTXCID109325
Weitere Namen anzeigen
RefChem:817723246-495-9DIHYDROJASMONIC ACID, METHYL ESTER128087-96-7Spectrum2_000558Methyl 3-oxo-2-pentyl-cyclopentaneacetateMLS002696002Methyl Dihydrojasmonate (cis- and trans- mixture)
Datenbank-Bezeichner
- CAS
24851-98-7- PubChem CID
- 102861
- DTXSID
DTXSID2029325- ChEMBL
CHEMBL1530328- ChEBI
CHEBI:195265- UNII
- 3GW44CIE3Y
- EC Number
- 246-495-9
- Nikkaji
- J87.287C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,7
- Polarare Oberfläche (TPSA)
- 43,4 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 248
Experimentelle und physikochemische Eigenschaften
Density0.997-1.008 (20 °C)
Solubility
Soluble in oils; very slightly soluble in water
Soluble (in ethanol)
Boiling Point109-112 °C (0.2 mm Hg)
Refractive Index1.454-1.464
Physical Description
Dry Powder; Liquid; Other Solid; Liquid; CBI; Other Solid
Pale straw-coloured to yellowish oily liquid; Powerful floral, jasmine-like aroma
Kovats Retention Index
1648；1649；1650
2262；2276；2237；2241；2265；2276；2229；2274
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 99.9% (1818 of 1820) of all reports.
Not Classified；Reported as not meeting GHS hazard criteria by 1818 of 1820 companies (only 0.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Aggregated GHS information provided per 1820 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1818 of 1820 reports by companies.；There is 1 notification provided by 2 of 1820 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Danger
H301: Toxic if swallowed [Danger Acute toxicity, oral]；H311: Toxic in contact with skin [Danger Acute toxicity, dermal]；H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H330: Fatal if inhaled [Danger Acute toxicity, inhalation]
Gefahrenhinweise
Regulatory Information
Chemical: Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester
Regulation (EC) No 1831/2003 (amended)
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 12-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14840
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Not Classified
Specific target organ toxicity - Single exposure - Category 3 (Respiratory tract irritation)；Hazardous to the aquatic environment (Acute) - Category 2；Hazardous to the aquatic environment (Long-term) - Category 3
Regulatorische Informationen
Regulatory Information
Chemical: Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester
Regulation (EC) No 1831/2003 (amended)
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 12-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14840
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Chemie und Industrie
Verwendung und Herstellung
U.S. Production2023: 10,000,000 - <25,000,000 lb；2022: 25,000,000 - <40,000,000 lb；2021: 25,000,000 - <40,000,000 lb；2020: 25,000,000 - <40,000,000 lb
Consumer UsesFragrance；Not Known or Reasonably Ascertainable
Industry UsesFragrance；Flavoring and nutrient
Household ProductsInformation on 288 consumer products that contain Methyl dihydrojasmonate in the following categories is provided:；• Auto Products；• Commercial / Institutional；• Inside the Home；• Personal Care
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
Plastics Material and Resin Manufacturing；All Other Chemical Product and Preparation Manufacturing；Food, beverage, and tobacco product manufacturing；Other (requires additional information)；All Other Basic Organic Chemical Manufacturing；Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing；Soap, Cleaning Compound, and Toilet Preparation Manufacturing；Wholesale and Retail Trade
Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester: ACTIVE
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