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

• ChemBase ID: 151516
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCC/C=C\CCO
• Canonical SMILES: CCC/C=C\CCO
• InChI: InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3/b5-4-
• InChIKey: SDZQUCJFTUULJX-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-hept-3-en-1-ol
• IUPAC Traditional name: (3Z)-hept-3-en-1-ol
• Synonyms: cis-3-Hepten-1-ol; 顺-3-庚烯-1-醇

Database IDs

• CAS Number: 1708-81-2
• EC Number: 216-964-2
• MDL Number: MFCD00274760
• Beilstein Number: 1719803
• PubChem SID: 24902081; 162245669; 24845050
• PubChem CID: 5364517

CALCULATED PROPERTIES

• Acid pKa: 16.79179
• 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: 92 °C/60 mmHg(lit.); 92°C/60mm
• Flash Point: 154.4 °F; 68 °C; 68°C(154°F)
• Density: 0.85; 0.85 g/mL at 25 °C(lit.)
• Refractive Index: 1.444; n20/D 1.444; n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - W519030

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle