hex-5-en-2-ol

• ChemBase ID: 285010
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C(=C)CCC(O)C
• Canonical SMILES: C=CCCC(O)C
• InChI: InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3,6-7H,1,4-5H2,2H3
• InChIKey: LNPNXWKVAFKIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-en-2-ol
• IUPAC Traditional name: 5-hexen-2-ol
• Synonyms: hex-5-en-2-ol

Database IDs

• MDL Number: MFCD00046666
• PubChem SID: 180670541
• PubChem CID: 41170

CALCULATED PROPERTIES

• Acid pKa: 17.804722
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3624777
• LogD (pH = 7.4): 1.3624777
• Log P: 1.3624777
• Molar Refractivity: 31.1988 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.177

Product Information

• Purity: 95%