(1R,3S)-3-methylcyclohexan-1-ol

• ChemBase ID: 295596
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: C[C@H]1CCC[C@H](C1)O
• Canonical SMILES: C[C@H]1CCC[C@H](C1)O
• InChI: InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3/t6-,7+/m0/s1
• InChIKey: HTSABYAWKQAHBT-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methylcyclohexan-1-ol
• IUPAC Traditional name: 3-methylcyclohexanol (cis)
• Synonyms: cis-3-Methylcyclohexanol; 顺-3-甲基环己醇

Database IDs

• CAS Number: 24965-90-0
• MDL Number: MFCD00067155
• PubChem SID: 180681127
• PubChem CID: 21599

CALCULATED PROPERTIES

• Acid pKa: 18.40577
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5677125
• LogD (pH = 7.4): 1.5677125
• Log P: 1.5677125
• Molar Refractivity: 33.8241 cm^3
• Polarizability: 13.512976 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 73°C(163°F)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%