2,2-dimethylbut-3-en-1-ol

• ChemBase ID: 310138
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C(=C)C(CO)(C)C
• Canonical SMILES: OCC(C=C)(C)C
• InChI: InChI=1S/C6H12O/c1-4-6(2,3)5-7/h4,7H,1,5H2,2-3H3
• InChIKey: ZLVDVZPJMSRRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylbut-3-en-1-ol
• IUPAC Traditional name: 2,2-dimethylbut-3-en-1-ol
• Synonyms: 2,2-dimethyl-3-buten-1-ol

Database IDs

• CAS Number: 918-83-2
• MDL Number: MFCD22413979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2443076
• LogD (pH = 7.4): 1.2443076
• Log P: 1.2443076
• Molar Refractivity: 31.0487 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2