methyl 2-(3-oxo-2-pentylcyclopentyl)acetate

• ChemBase ID: 119040
• Molecular Formular: C13H22O3
• Molecular Mass: 226.31198
• Monoisotopic Mass: 226.15689456
• SMILES: C1(C(C(=O)CC1)CCCCC)CC(=O)OC
• Canonical SMILES: CCCCCC1C(CCC1=O)CC(=O)OC
• InChI: InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3
• InChIKey: KVWWIYGFBYDJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
• IUPAC Traditional name: methyl dihydrojasmonate
• Synonyms: methyl 2-(3-oxo-2-pentylcyclopentyl)acetate; Methyl dihydrojasmonate, mixture of cis and trans; Hedione; Kharismal; Cepionate; Methyl dihydrojasmonate; 二氢茉莉酮酸甲酯

Database IDs

• CAS Number: 24851-98-7
• EC Number: 246-495-9
• MDL Number: MFCD00085362
• PubChem SID: 24901528; 162102591
• PubChem CID: 24901528; 102861
• FEMA ID: 3408
• Wikipedia Title: Methyl_dihydrojasmonate
• Council of Europe Number: 10785
• Flavis Number: 9.52

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9221265
• LogD (pH = 7.4): 2.9221265
• Log P: 2.9221265
• Molar Refractivity: 62.209 cm^3
• Polarizability: 24.787045 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: insoluble; paraffin: soluble; propylene glycol: soluble
• Apperance: Clear to pale yellow oily liquid
• Boiling Point: 110 °C/0.2 mmHg(lit.); 110°C
• Flash Point: 113 °C; 235.4 °F
• Density: 0.998 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Organoleptic: jasmine; sweet

Safety Information

• RTECS: GY2453800
• German water hazard class: 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C13H22O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - W340804

Other Notes
Natural occurrence: Jasmine
Packaging
1 kg in glass bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in poly drum