2-(4-methylcyclohex-3-en-1-yl)propan-1-ol

• ChemBase ID: 138958
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1=CCC(CC1)C(C)CO
• Canonical SMILES: OCC(C1CCC(=CC1)C)C
• InChI: InChI=1S/C10H18O/c1-8-3-5-10(6-4-8)9(2)7-11/h3,9-11H,4-7H2,1-2H3
• InChIKey: ZTYHGIAOVUPAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
• IUPAC Traditional name: 2-(4-methylcyclohex-3-en-1-yl)propan-1-ol
• Synonyms: (+)-p-Menth-1-en-9-ol,mixture of isomers; (+)-对薄荷-1-烯-9-醇，异构体混合物

Database IDs

• CAS Number: 18479-68-0
• EC Number: 237-548-7
• MDL Number: MFCD00001563
• PubChem SID: 162233209; 24851075
• PubChem CID: 86753

CALCULATED PROPERTIES

• Acid pKa: 17.747204
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2087336
• LogD (pH = 7.4): 2.2087336
• Log P: 2.2087336
• Molar Refractivity: 48.5545 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116 °C/10 mmHg(lit.)
• Flash Point: 103 °C; 217.4 °F
• Density: 0.941 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)
• Optical Rotation: [α]20/D +99°, c = 4.2 in toluene

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 183741

Packaging
1 g in glass bottle