3-methyl-2-(pent-2-en-1-yl)cyclopent-2-en-1-one

• ChemBase ID: 109446
• Molecular Formular: C11H16O
• Molecular Mass: 164.24414
• Monoisotopic Mass: 164.12011513
• SMILES: CC/C=C/CC1=C(C)CCC1=O
• Canonical SMILES: CC/C=C/CC1=C(C)CCC1=O
• InChI: InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3
• InChIKey: XMLSXPIVAXONDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pent-2-en-1-yl)cyclopent-2-en-1-one
• IUPAC Traditional name: 3-methyl-2-(pent-2-en-1-yl)cyclopent-2-en-1-one
• Synonyms: JASMONE; cis-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one; Jasmone; cis-jasmone; (Z)-3-甲基-2-(2-戊烯基)-2-环戊烯-1-酮; 茉莉酮

Database IDs

• CAS Number: 488-10-8
• EC Number: 207-668-4
• MDL Number: MFCD00001402
• Beilstein Number: 1907713
• PubChem SID: 162095057; 24856762; 24881767
• PubChem CID: 1549018; 1549019
• Chemspider ID: 1266012
• Wikipedia Title: Jasmone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0967138
• LogD (pH = 7.4): 3.0967138
• Log P: 3.0967138
• Molar Refractivity: 52.8994 cm^3
• Polarizability: 19.869722 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: in water
• Apperance: colorless to pale yellow liquid
• Melting Point: 203-205 C
• Boiling Point: 134°C; 134-135 °C/12 mmHg(lit.); 146 °C at 27 mm Hg
• Flash Point: 107 °C; 224.6 °F
• Density: 0.94 g/mL at 25 °C(lit.); 0.94 g/mL, liquid; 0.940 g/ml
• Refractive Index: n20/D 1.498(lit.); n20/D 1.500

Safety Information

• RTECS: GY7301000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (sum of isomers, GC); 90%
• Grade: analytical standard
• Impurities: ~6% trans-isomer
• Empirical Formula (Hill Notation): C11H16O

DETAILS

MP Biomedicals - 05211091

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 277444

Other Notes
Remainder trans isomer
Packaging
5, 25 g in glass bottle

Sigma Aldrich - 59975

Packaging
1 mL in glass bottle