methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate

• ChemBase ID: 148908
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: CC/C=C/CC1C(CCC1=O)CC(=O)OC
• Canonical SMILES: CC/C=C/CC1C(CCC1=O)CC(=O)OC
• InChI: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: GEWDNTWNSAZUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate
• IUPAC Traditional name: methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetate
• Synonyms: 3-Oxo-2-(2-pentenyl)cyclopentaneacetic acid, methyl ester; Methyl 3-oxo-2-(2-pentenyl)cyclopentaneacetate; Methyl jasmonate; 2-戊烯基环戊酮-3-乙酸甲酯; 3-氧代-2-(2-戊烯基)环戊烷乙酸甲酯; 茉莉酮酸甲酯

Database IDs

• CAS Number: 39924-52-2
• EC Number: 254-705-5
• MDL Number: MFCD00036656
• PubChem SID: 162243079; 24864478
• PubChem CID: 5367719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.560205
• LogD (pH = 7.4): 2.560205
• Log P: 2.560205
• Molar Refractivity: 63.3256 cm^3
• Polarizability: 24.543266 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C/0.2 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.03 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-52/53
• Safety Statements: 26-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%
• Linear Formula: (O=)C5H6(CH2CH=CHC2H5)CH2CO2CH3

DETAILS

Sigma Aldrich - 392707

Packaging
25 mL in poly bottle
5 mL in glass bottle