[(1S,4R)-3-methylbicyclo[2.2.1]heptan-2-yl]methanol

• ChemBase ID: 138849
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CC1[C@@H]2CC[C@@H](C2)C1CO
• Canonical SMILES: OCC1[C@H]2CC[C@@H](C1C)C2
• InChI: InChI=1S/C9H16O/c1-6-7-2-3-8(4-7)9(6)5-10/h6-10H,2-5H2,1H3/t6?,7-,8+,9?/m1/s1
• InChIKey: NMGSGTKBIPOQSD-VOFUFXJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4R)-3-methylbicyclo[2.2.1]heptan-2-yl]methanol
• IUPAC Traditional name: [(1S,4R)-3-methylbicyclo[2.2.1]heptan-2-yl]methanol
• Synonyms: 3-Methyl-2-norbornanemethanol; 3-甲基-2-降莰烷甲醇

Database IDs

• CAS Number: 6968-75-8
• EC Number: 230-188-1
• MDL Number: MFCD00167581
• PubChem SID: 162233100
• PubChem CID: 11389431

CALCULATED PROPERTIES

• Acid pKa: 18.152685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5484688
• LogD (pH = 7.4): 1.548469
• Log P: 1.548469
• Molar Refractivity: 41.2489 cm^3
• Polarizability: 16.468021 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 215 °C(lit.)
• Flash Point: 195 °F; 91 °C
• Density: 0.959 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 93%
• Empirical Formula (Hill Notation): C9H16O