Methyl hexyl cyclopentanone carboxylate

HCID 162249

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Basic information

CAS: 37172-53-5
Standard SMILES: CCCCCCC1C(=O)CCC1C(=O)OC
InChIKey: IPWBXORAIBJDDQ-UHFFFAOYSA-N
Molecular formula: C13H22O3
Average molar mass: 226.31 g/mol
Monoisotopic mass: 226.15689456

Names & identifiers

Preferred name: Methyl hexyl cyclopentanone carboxylate
IUPAC: methyl 2-hexyl-3-oxocyclopentane-1-carboxylate
English name: Methyl 2-Hexyl-3-oxocyclopentanecarboxylate
Molecular formula: C13H22O3
Molecular weight: 226.31

Names & synonyms

37172-53-5Methyl 2-hexyl-3-oxocyclopentanecarboxylate2JE1P6GLJFCyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl esterPFW DIHYDRO ISOJASMONATEDTXSID5052048METHYL HEXYL CYCLOPENTANONE CARBOXYLATERefChem:817775DTXCID0030615METHYL HEXYL CYCLOPENTANONE CARBOXYLATE [INCI]253-379-1Dihydrojasmonate

Show more names

DIHYDROISOJASMONATEXOVERT HIGH IMPACTRUBARBUS HIGH IMPACTTROPALONE HIGH IMPACTDIHYDRO ISOJASMONATE(TM)Methyldihydroisojasmonatedihydroisojasmonate methyl esterMethyl (2-amyl-3-oxocyclopentyl)acetate

methyl 2-hexyl-3-oxocyclopentane-1-carboxylate2-HEXYL-3-OXO-CYCLOPENTANECARBOXYLIC ACID, METHYL ESTERDihydro isojasmonateUNII-2JE1P6GLJFEINECS 253-379-12-n-Hexy-3-methoxycarbonylcyclopentanoneSCHEMBL1142972-Hexyl-3-oxocyclopentanecarboxylic acid, methyl ester

Database identifiers

CAS: 37172-53-5
PubChem CID: 162249
DTXSID: DTXSID5052048
UNII: 2JE1P6GLJF
EC Number: 253-379-1
Nikkaji: J260.753K

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 16
Formal charge: 0
Complexity: 248

Physicochemical properties

Boiling point: 308.6 · 308.6±35.0 °C(Predicted)
Density: 0.999 · 0.999±0.06 g/cm3(Predicted)
vapor pressure: 0.042 Pa · 0.042Pa at 20℃
Odor: 100 % · at 100.00 %. green jasmin floral fresh oily herbal
Odor Type: floral
Water Solubility: 186 mg/L · 186mg/L at 20.1℃
Cosmetics Ingredients Functions: PERFUMINGFRAGRANCETONIC
LogP: 3.2 at · 3.2 at 22℃
EWG's Food Scores: 1 · 1
FDA UNII: 2 JE1P6GLJF · 2JE1P6GLJF
EPA Substance Registry System: 2 · Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester (37172-53-5)
Hazard statements: 412 · H412
Precautionary statements: 273 · P273-P501
TSCA: TSCA listed
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 92.3% (1525 of 1652) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 1525 of 1652 companies (only 7.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 1652 reports by companies from 4 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1525 of 1652 reports by companies.；There are 3 notifications provided by 127 of 1652 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.

Hazard information

Regulatory Information · 3 items

Chemical: Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester

Status: Active Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28081

Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

Regulatory information

Regulatory Information · 3 items

Chemical: Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester

Status: Active Update: 25-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/28081

Cyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Safety data

tsca: TSCA listed
Hazard statements: H412
REACH Registrations: Active
Precautionary statements: P273-P501

Chemistry & industry

Uses & manufacturing

Household ProductsInformation on 105 consumer products that contain Methyldihydrojasmonate in the following categories is provided:；• Commercial / Institutional；• Inside the Home；• Landscaping/Yard；• Personal Care；• Pesticides

Use Classification · 2 items

Fragrance Ingredients

Cosmetics -> Tonic

General Manufacturing InformationCyclopentanecarboxylic acid, 2-hexyl-3-oxo-, methyl ester: ACTIVE