hept-6-en-3-ol

• ChemBase ID: 111354
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCC(O)CCC=C
• Canonical SMILES: CCC(CCC=C)O
• InChI: InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3,7-8H,1,4-6H2,2H3
• InChIKey: XFXWEAWJVWCOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-6-en-3-ol
• IUPAC Traditional name: hept-6-en-3-ol
• Synonyms: 6-HEPTEN-3-OL; 3-Butenyl ethyl carbinol; 6-Hepten-3-ol; 6-庚烯-3-醇

Database IDs

• CAS Number: 19781-77-2
• MDL Number: MFCD00046683
• PubChem SID: 162096622
• PubChem CID: 140608

CALCULATED PROPERTIES

• Acid pKa: 18.365543
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.885
• LogD (pH = 7.4): 1.885
• Log P: 1.885
• Molar Refractivity: 35.7228 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05218792

MP Biomedicals Rare Chemical collection