3,5-dimethylcyclohexan-1-ol

• ChemBase ID: 152492
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC1CC(CC(C1)O)C
• Canonical SMILES: CC1CC(C)CC(C1)O
• InChI: InChI=1S/C8H16O/c1-6-3-7(2)5-8(9)4-6/h6-9H,3-5H2,1-2H3
• InChIKey: WIYNOPYNRFPWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylcyclohexan-1-ol
• IUPAC Traditional name: 3,5-dimethylcyclohexanol
• Synonyms: 3,5-Dimethylcyclohexanol; 3,5-Dimethylcyclohexanol; 3,5-dimethylcyclohexan-1-ol; 3,5-二甲基环己醇

Database IDs

• CAS Number: 5441-52-1
• EC Number: 226-630-8
• MDL Number: MFCD00001447
• Beilstein Number: 2036694
• PubChem SID: 162246637; 24864925
• PubChem CID: 21584

CALCULATED PROPERTIES

• Acid pKa: 18.6682
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8547316
• LogD (pH = 7.4): 1.8547317
• Log P: 1.8547317
• Molar Refractivity: 38.3727 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

• Melting Point: 11-12 °C(lit.)
• Boiling Point: 185-186 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.892 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455; n20/D 1.455(lit.)
• Hydrophobicity(logP): 2.305

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%
• Linear Formula: (CH3)2C6H9OH

DETAILS

Sigma Aldrich - 40050

Packaging
100 mL in glass bottle