3-methylcyclohex-2-en-1-ol

• ChemBase ID: 149273
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC1=CC(CCC1)O
• Canonical SMILES: CC1=CC(CCC1)O
• InChI: InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h5,7-8H,2-4H2,1H3
• InChIKey: XNDZQQSKSQTQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclohex-2-en-1-ol
• IUPAC Traditional name: 3-methylcyclohex-2-en-1-ol
• Synonyms: 3-Methyl-2-cyclohexen-1-ol; 3-甲基-2-环己烯-1-醇

Database IDs

• CAS Number: 21378-21-2
• EC Number: 244-353-0
• MDL Number: MFCD00001553
• PubChem SID: 162243441; 24851843
• PubChem CID: 89487

CALCULATED PROPERTIES

• Acid pKa: 17.642963
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3180405
• LogD (pH = 7.4): 1.3180405
• Log P: 1.3180405
• Molar Refractivity: 34.5201 cm^3
• Polarizability: 13.274216 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56 °C/1 mmHg(lit.)
• Flash Point: 161.6 °F; 72 °C
• Density: 0.946 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Linear Formula: CH3C6H8OH

DETAILS

Sigma Aldrich - 197718

Packaging
1, 5 g in glass bottle
Application
Sex pheromone of the Douglas-fir beetle.1