2,2-bis(2H3)methylbutan-1-ol

• ChemBase ID: 173418
• Molecular Formular: C6H14O
• Molecular Mass: 102.17476
• Monoisotopic Mass: 102.10446507
• SMILES: CCC(CO)(C)C
• 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-bis(^2H₃)methylbutan-1-ol
• IUPAC Traditional name: 2,2-bis(^2H₃)methylbutan-1-ol
• Synonyms: 2,2-Dimethylbutanol-d6; NSC 35406-d6; 2,2-Dimethyl-2-butanol-d6See D470832

Database IDs

• CAS Number: 101419-74-3
• PubChem SID: 164229328
• PubChem CID: 45039770

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: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Light Yellow Oil
• Boiling Point: 95-100°C