cyclohex-3-en-1-ylmethanol

• ChemBase ID: 144908
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: C1CC(CC=C1)CO
• Canonical SMILES: OCC1CCC=CC1
• InChI: InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2
• InChIKey: VEIYJWQZNGASMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-3-en-1-ylmethanol; (cyclohex-3-en-1-yl)methanol
• IUPAC Traditional name: cyclohex-3-en-1-ylmethanol
• Synonyms: 1,2,3,6-Tetrahydrobenzyl alcohol; Cyclohexen-4-ylmethanol; 3-Cyclohexene-1-methanol; cyclohex-3-en-1-ylmethanol; 1,2,3,6-Tetrahydrobenzyl alcohol; 1,2,3,6-四氢苯甲醇; 环己烯-4-基甲醇; 3-环己烯-1-甲醇; 1,2,3,6-四氢苯甲醇

Database IDs

• CAS Number: 1679-51-2
• EC Number: 216-847-6
• MDL Number: MFCD00001574
• Beilstein Number: 2038546
• PubChem SID: 24849973; 162239120
• PubChem CID: 15512

CALCULATED PROPERTIES

• Acid pKa: 17.740713
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2337846
• LogD (pH = 7.4): 1.2337846
• Log P: 1.2337846
• Molar Refractivity: 35.1229 cm^3
• Polarizability: 13.274216 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Boiling Point: 190-192 °C(lit.); 80-85 °C/18 mmHg(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 0.961 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.); n20/D 1.485
• Hydrophobicity(logP): 1.402

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; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: C6H9CH2OH

DETAILS

Sigma Aldrich - 162167

Packaging
5, 25, 100 g in glass bottle