dicyclohexylmethanol

• ChemBase ID: 149819
• Molecular Formular: C13H24O
• Molecular Mass: 196.32906
• Monoisotopic Mass: 196.18271539
• SMILES: C1CCC(CC1)C(C1CCCCC1)O
• Canonical SMILES: OC(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C13H24O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-14H,1-10H2
• InChIKey: DEFUSPNGFCCTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclohexylmethanol
• IUPAC Traditional name: dicyclohexylmethanol
• Synonyms: Dicyclohexylcarbinol; Dicyclohexylmethanol; Dicyclohexyl carbinol; 二环己基甲醇

Database IDs

• CAS Number: 4453-82-1
• EC Number: 224-695-7
• MDL Number: MFCD00001474
• Beilstein Number: 1926669
• PubChem SID: 24859098; 162243981
• PubChem CID: 78197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.769756
• LogD (pH = 7.4): 3.7697566
• Log P: 3.7697566
• Molar Refractivity: 59.4215 cm^3
• Polarizability: 23.84617 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C; 58-64 °C(lit.); 58-64°C
• Boiling Point: 153-155°C/12mm; 154 °C/12 mmHg(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: purum
• Linear Formula: (C6H11)2CHOH

DETAILS

Sigma Aldrich - 317721

Packaging
1 g in glass bottle