cyclohex-1-en-1-yl acetate

• ChemBase ID: 135415
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: CC(=O)OC1=CCCCC1
• Canonical SMILES: CC(=O)OC1=CCCCC1
• InChI: InChI=1S/C8H12O2/c1-7(9)10-8-5-3-2-4-6-8/h5H,2-4,6H2,1H3
• InChIKey: DRJNNZMCOCQJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-1-en-1-yl acetate
• IUPAC Traditional name: cyclohex-1-en-1-yl acetate
• Synonyms: 1-Cyclohexen-1-yl acetate; 1-Acetoxycyclohexene; 1-Cyclohexenyl acetate; cyclohex-1-en-1-yl acetate; 1-乙酸环己烯酯

Database IDs

• CAS Number: 1424-22-2
• EC Number: 215-838-4
• MDL Number: MFCD00013774
• Beilstein Number: 878815
• PubChem SID: 24868966; 162229689
• PubChem CID: 74019

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3895622
• LogD (pH = 7.4): 1.3895622
• Log P: 1.3895622
• Molar Refractivity: 39.9204 cm^3
• Polarizability: 15.260673 Å^3

PROPERTIES

Physical Property

• Boiling Point: 76-77 °C/17 mmHg(lit.); 76-77°C/17mm
• Flash Point: 150 °F; 65°C(149°F); 66 °C
• Density: 0.998; 0.998 g/mL at 25 °C(lit.)
• Refractive Index: 1.4570; n20/D 1.458(lit.)
• Hydrophobicity(logP): 2.259

Safety Information

• Storage Warning: Moisture Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: CH3CO2C6H9