hepta-2,4-dien-1-ol

• ChemBase ID: 110581
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: CC/C=C/C=C/CO
• Canonical SMILES: CC/C=C/C=C/CO
• InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3
• InChIKey: MDRZSADXFOPYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hepta-2,4-dien-1-ol; (2E,4E)-hepta-2,4-dien-1-ol
• IUPAC Traditional name: hepta-2,4-dien-1-ol; (2E,4E)-hepta-2,4-dien-1-ol
• Synonyms: 2,4-Heptadien-1-ol; Hepta-2,4-dien-1-ol; 2,4-HEPTADIEN-1-OL; (2E,4E)-Heptadienol; (E,E)-2,4-Heptadien-1-ol; 2,4-庚二烯-1-醇

Database IDs

• CAS Number: 33467-79-7
• EC Number: 251-535-3
• MDL Number: MFCD00014049
• Beilstein Number: 2070121
• PubChem SID: 24844976; 162096460
• PubChem CID: 5367391

CALCULATED PROPERTIES

• Acid pKa: 16.20619
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5710921
• LogD (pH = 7.4): 1.5710921
• Log P: 1.5710921
• Molar Refractivity: 38.0171 cm^3
• Polarizability: 13.774874 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 68 °C/0.5 mmHg(lit.)
• Flash Point: 174.2 °F; 63°C(145°F); 79 °C
• Density: 0.879 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.497

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 19-36/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ~95% trans,trans-isomers basis (GC); ≥98.0% (sum of isomers, GC); 95+%
• Empirical Formula (Hill Notation): C7H12O

DETAILS

MP Biomedicals - 05215607

MP Biomedicals Rare Chemical collection