1-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase ID: 107903
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: CC(=O)C1=CCCCC1
• Canonical SMILES: CC(=O)C1=CCCCC1
• InChI: InChI=1S/C8H12O/c1-7(9)8-5-3-2-4-6-8/h5H,2-4,6H2,1H3
• InChIKey: LTYLUDGDHUEBGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(cyclohex-1-en-1-yl)ethanone
• Synonyms: 1-Acetyl-1-cyclohexene; 1-ACETYL-1-CYCLOHEXENE; 1-乙酰基-1-环己烯

Database IDs

• CAS Number: 932-66-1
• EC Number: 213-256-5
• MDL Number: MFCD00001547
• PubChem SID: 24890545; 162088339
• PubChem CID: 13612

CALCULATED PROPERTIES

• Acid pKa: 19.700253
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0701697
• LogD (pH = 7.4): 2.0701697
• Log P: 2.0701697
• Molar Refractivity: 38.2729 cm^3
• Polarizability: 14.569685 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-202 °C(lit.)
• Flash Point: 150.8 °F; 66 °C
• Density: 0.966 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.49(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H9COCH3

DETAILS

MP Biomedicals - 05205423

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A14405

Packaging
5, 25 g in glass bottle