2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol

• ChemBase ID: 137633
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1CCC(CC1O)C(=C)C
• Canonical SMILES: CC(=C)C1CCC(C(C1)O)C
• InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3
• InChIKey: KRCZYMFUWVJCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: dihydrocarveol
• Synonyms: Dihydrocarveol; 二氢香芹醇

Database IDs

• CAS Number: 619-01-2
• EC Number: 210-575-1
• MDL Number: MFCD00001503
• PubChem SID: 162231895; 24853066; 24901034
• PubChem CID: 12072
• FEMA ID: 2379
• Council of Europe Number: 2025
• Flavis Number: 2.061

CALCULATED PROPERTIES

• Acid pKa: 18.9946
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3166273
• LogD (pH = 7.4): 2.3166273
• Log P: 2.3166273
• Molar Refractivity: 47.2228 cm^3
• Polarizability: 18.809866 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 224-225 °C(lit.)
• Flash Point: 197 °F; 92 °C
• Density: 0.924 g/mL at 25 °C; 0.926 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.); n20/D 1.479
• Vapor Pressure: 0.1 mmHg ( 20 °C)
• Vapor Density: 5.3 (vs air)
• Organoleptic: minty

Safety Information

• RTECS: OT0175150
• German water hazard class: 2

Product Information

• Purity: ≥96%; 95%
• Grade: Kosher; NI
• Empirical Formula (Hill Notation): C10H18O