(3E)-oct-3-en-2-ol

• ChemBase ID: 295733
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCC/C=C/C(C)O
• Canonical SMILES: CCCC/C=C/C(O)C
• InChI: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h6-9H,3-5H2,1-2H3/b7-6+
• InChIKey: YJJIVDCKSZMHGZ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-oct-3-en-2-ol
• IUPAC Traditional name: (3E)-oct-3-en-2-ol
• Synonyms: 3-Octen-2-ol; 3-辛烯-2-醇

Database IDs

• CAS Number: 76649-14-4
• EC Number: 278-508-9
• MDL Number: MFCD00036565
• Beilstein Number: 1743648
• PubChem SID: 180681264
• PubChem CID: 5358336

CALCULATED PROPERTIES

• Acid pKa: 16.927774
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3495889
• LogD (pH = 7.4): 2.3495889
• Log P: 2.3495889
• Molar Refractivity: 41.3193 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C/2mm
• Flash Point: 71°C(159°F)
• Density: 0.840
• Refractive Index: 1.4400

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%