cyclohex-2-en-1-ol

• ChemBase ID: 151124
• Molecular Formular: C6H10O
• Molecular Mass: 98.143
• Monoisotopic Mass: 98.07316494
• SMILES: C1CC=CC(C1)O
• Canonical SMILES: OC1CCCC=C1
• InChI: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2
• InChIKey: PQANGXXSEABURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-2-en-1-ol
• IUPAC Traditional name: 2-cyclohexen-1-ol
• Synonyms: 2-Cyclohexen-1-ol; Cyclohex-2-enol; 2-环己烯-1-醇

Database IDs

• CAS Number: 822-67-3
• EC Number: 212-501-3
• MDL Number: MFCD00001570
• Beilstein Number: 1446187
• PubChem SID: 24857593; 162245282; 24892308
• PubChem CID: 13198

CALCULATED PROPERTIES

• Acid pKa: 17.439133
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0746793
• LogD (pH = 7.4): 1.0746793
• Log P: 1.0746793
• Molar Refractivity: 30.2381 cm^3
• Polarizability: 11.43008 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-166 °C(lit.)
• Flash Point: 136.4 °F; 58 °C
• Density: 1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.487; n20/D 1.487(lit.)

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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)
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥95.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: C6H9OH

DETAILS

Sigma Aldrich - C102652

Packaging
1, 5, 10 g in glass bottle