2,2-dimethylbutan-1-ol

• ChemBase ID: 125195
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: OCC(C)(C)CC
• Canonical SMILES: CCC(CO)(C)C
• InChI: InChI=1S/C6H14O/c1-4-6(2,3)5-7/h7H,4-5H2,1-3H3
• InChIKey: XRMVWAKMXZNZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbutan-1-ol
• IUPAC Traditional name: 2,2-dimethyl-1-butanol
• Synonyms: 2,2-Dimethylbutan-1-ol; 2,2-Dimethyl-1-butanol; 2,2-dimethylbutan-1-ol

Database IDs

• CAS Number: 1185-33-7
• MDL Number: MFCD00021983
• PubChem SID: 162219545
• PubChem CID: 14454
• Chemspider ID: 13801
• Wikipedia Title: 2,2-Dimethyl-1-butanol

CALCULATED PROPERTIES

• Acid pKa: 18.064495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5482956
• LogD (pH = 7.4): 1.5482956
• Log P: 1.5482956
• Molar Refractivity: 31.0046 cm^3
• Polarizability: 12.4019375 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 8 g/L in water; soluble in ethanol, diethyl ether
• Apperance: colorless liquid
• Melting Point: <-15 °C
• Boiling Point: 136.5 °C
• Density: 0.8283 g/cm^3 at 20 °C
• Hydrophobicity(logP): 1.621

Product Information

• Purity: 95%