2,3-dimethylcyclohexan-1-ol

• ChemBase ID: 150910
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC1CCCC(C1C)O
• Canonical SMILES: CC1C(C)CCCC1O
• InChI: InChI=1S/C8H16O/c1-6-4-3-5-8(9)7(6)2/h6-9H,3-5H2,1-2H3
• InChIKey: KMVFQKNNDPKWOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylcyclohexan-1-ol
• IUPAC Traditional name: 2,3-dimethylcyclohexan-1-ol
• Synonyms: 2,3-Dimethylcyclohexanol, mixture of isomers; 2,3-dimethylcyclohexan-1-ol; 2,3-二甲基环己醇，异构体混合物

Database IDs

• CAS Number: 1502-24-5
• EC Number: 216-121-9
• MDL Number: MFCD00001444
• PubChem SID: 162245070; 24849580
• PubChem CID: 102631

CALCULATED PROPERTIES

• Acid pKa: 18.980618
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9326853
• LogD (pH = 7.4): 1.9326854
• Log P: 1.9326854
• Molar Refractivity: 38.2957 cm^3
• Polarizability: 15.356882 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 150 °F; 66 °C
• Density: 0.934 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.)
• Hydrophobicity(logP): 2.305

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%; 99%
• Linear Formula: (CH3)2C6H9OH