(6-methylcyclohex-3-en-1-yl)methanol

• ChemBase ID: 151470
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC1CC=CCC1CO
• Canonical SMILES: OCC1CC=CCC1C
• InChI: InChI=1S/C8H14O/c1-7-4-2-3-5-8(7)6-9/h2-3,7-9H,4-6H2,1H3
• InChIKey: FNCRYRFSEYFWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methylcyclohex-3-en-1-yl)methanol
• IUPAC Traditional name: (6-methylcyclohex-3-en-1-yl)methanol
• Synonyms: 6-Methyl-3-cyclohexene-1-methanol, mixture of cis and trans; (6-methylcyclohex-3-en-1-yl)methanol; 6-甲基-3-环己烯-1-甲醇，顺反异构体混合物

Database IDs

• CAS Number: 5259-31-4
• EC Number: 226-063-6
• MDL Number: MFCD00192285
• PubChem SID: 162245623; 24851278
• PubChem CID: 110637

CALCULATED PROPERTIES

• Acid pKa: 18.03562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5208036
• LogD (pH = 7.4): 1.5208037
• Log P: 1.5208037
• Molar Refractivity: 39.6715 cm^3
• Polarizability: 15.119015 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 0.954 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)
• Vapor Pressure: 0.06 psi ( 20 °C)
• Hydrophobicity(logP): 1.921

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: CH3C6H8CH2OH

DETAILS

Sigma Aldrich - 187569

Packaging
100 mL in glass bottle