(3Z)-oct-3-en-1-ol

• ChemBase ID: 130915
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCC/C=C\CCO
• Canonical SMILES: CCCC/C=C\CCO
• InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5-
• InChIKey: YDXQPTHHAPCTPP-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-oct-3-en-1-ol
• IUPAC Traditional name: (3Z)-oct-3-en-1-ol
• Synonyms: cis-3-Octen-1-ol; 顺-3-辛烯-1-醇; 顺式-3-辛烯-1-醇

Database IDs

• CAS Number: 20125-84-2
• EC Number: 243-533-6
• MDL Number: MFCD00014062
• Beilstein Number: 1720075
• PubChem SID: 162225193
• PubChem CID: 5364519

CALCULATED PROPERTIES

• Acid pKa: 16.79179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.221675
• LogD (pH = 7.4): 2.221675
• Log P: 2.221675
• Molar Refractivity: 41.6555 cm^3
• Polarizability: 15.855958 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73 °C/0.5 mmHg(lit.); 88-89°C/15mm
• Flash Point: 188.6 °F; 82°C(179°F); 87 °C
• Density: 0.849 g/mL at 25 °C(lit.); 0.850
• Refractive Index: 1.4470; n20/D 1.447(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%