(4Z)-hept-4-en-1-ol

• ChemBase ID: 157893
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CC/C=C\CCCO
• Canonical SMILES: OCCC/C=C\CC
• InChI: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h3-4,8H,2,5-7H2,1H3/b4-3-
• InChIKey: CUKAXHVLXKIPKF-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-hept-4-en-1-ol
• IUPAC Traditional name: (4Z)-hept-4-en-1-ol
• Synonyms: cis-4-Hepten-1-ol; 顺-4-庚烯-1-醇

Database IDs

• CAS Number: 6191-71-5
• EC Number: 228-238-2
• MDL Number: MFCD00015575
• Beilstein Number: 1840300
• PubChem SID: 24845049; 162252029
• PubChem CID: 5367536

CALCULATED PROPERTIES

• Acid pKa: 16.961275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7771063
• LogD (pH = 7.4): 1.7771063
• Log P: 1.7771063
• Molar Refractivity: 37.0545 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/24mm; 78 °C/23 mmHg(lit.)
• Flash Point: 73°C(163°F)
• Density: 0.850; 0.850 g/mL at 20 °C(lit.)
• Refractive Index: 1.4450; n20/D 1.445

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

Product Information

• Purity: ≥95.0%; 97%
• Empirical Formula (Hill Notation): C7H14O