hex-5-en-3-ol

• ChemBase ID: 112347
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC(O)CC=C
• Canonical SMILES: CCC(CC=C)O
• InChI: InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3,6-7H,1,4-5H2,2H3
• InChIKey: UOGFCIYBLKSQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-5-en-3-ol
• IUPAC Traditional name: hex-5-en-3-ol
• Synonyms: 5-HEXEN-3-OL

Database IDs

• CAS Number: 688-99-3
• PubChem SID: 162097458
• PubChem CID: 136489

CALCULATED PROPERTIES

• Acid pKa: 18.309624
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4404314
• LogD (pH = 7.4): 1.4404314
• Log P: 1.4404314
• Molar Refractivity: 31.1218 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

• Boiling Point: 130°C

DETAILS

MP Biomedicals - 05223582

MP Biomedicals Rare Chemical collection