hept-2-en-4-ol

• ChemBase ID: 112344
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CCCC(O)/C=C/C
• Canonical SMILES: CCCC(/C=C/C)O
• InChI: InChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3,5,7-8H,4,6H2,1-2H3
• InChIKey: DODCYMXUZOEOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-2-en-4-ol; (2E)-hept-2-en-4-ol
• IUPAC Traditional name: hept-2-en-4-ol; (2E)-hept-2-en-4-ol
• Synonyms: 2-HEPTEN-4-OL; 1-Propenyl n-propyl carbinol; 2-Hepten-4-ol, (E)+(Z); 2-庚烯-4-醇, (E)+(Z)

Database IDs

• CAS Number: 99999-11-4; 4798-59-8
• MDL Number: MFCD00021932
• PubChem SID: 162098177
• PubChem CID: 5366235

CALCULATED PROPERTIES

• Acid pKa: 17.810078
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9829738
• LogD (pH = 7.4): 1.9829738
• Log P: 1.9829738
• Molar Refractivity: 36.6413 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152°C
• Density: 0.84 g/ml
• Refractive Index: 1.4362

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38; R:10
• Safety Statements: 26-37-60; S:9-16-29
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05223578

MP Biomedicals Rare Chemical collection