(2E)-oct-2-en-4-one

• ChemBase ID: 295800
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CCCCC(=O)/C=C/C
• Canonical SMILES: CCCCC(=O)/C=C/C
• InChI: InChI=1S/C8H14O/c1-3-5-7-8(9)6-4-2/h4,6H,3,5,7H2,1-2H3/b6-4+
• InChIKey: FMDLEUPBHMCPQV-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-oct-2-en-4-one
• IUPAC Traditional name: (2E)-oct-2-en-4-one
• Synonyms: 2-Octen-4-one; 2-辛烯-4-酮

Database IDs

• CAS Number: 4643-27-0
• EC Number: 225-071-7
• MDL Number: MFCD00061023
• PubChem SID: 180681331
• PubChem CID: 5365891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.838881
• LogD (pH = 7.4): 2.838881
• Log P: 2.838881
• Molar Refractivity: 40.3449 cm^3
• Polarizability: 15.305483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/15mm
• Flash Point: 58°C(136°F)
• Density: 0.850
• Refractive Index: 1.4450

Safety Information

• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%