hex-4-en-3-ol

• ChemBase ID: 109850
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC(O)/C=C/C
• Canonical SMILES: C/C=C/C(CC)O
• InChI: InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3,5-7H,4H2,1-2H3
• InChIKey: KWUXUOPPQQMMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-4-en-3-ol
• IUPAC Traditional name: 2-hexene-4-ol
• Synonyms: 4-HEXEN-3-OL

Database IDs

• CAS Number: 4798-58-7
• PubChem SID: 162095287
• PubChem CID: 5366234

CALCULATED PROPERTIES

• Acid pKa: 17.598743
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5384052
• LogD (pH = 7.4): 1.5384052
• Log P: 1.5384052
• Molar Refractivity: 32.0403 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212798

MP Biomedicals Rare Chemical collection