6-methylhepta-3,5-dien-2-one

• ChemBase ID: 112679
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: CC(=O)/C=C/C=C(C)C
• Canonical SMILES: CC(=C/C=C/C(=O)C)C
• InChI: InChI=1S/C8H12O/c1-7(2)5-4-6-8(3)9/h4-6H,1-3H3
• InChIKey: KSKXSFZGARKWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylhepta-3,5-dien-2-one; (3E)-6-methylhepta-3,5-dien-2-one
• IUPAC Traditional name: 6-methylhepta-3,5-dien-2-one; (3E)-6-methylhepta-3,5-dien-2-one
• Synonyms: 6-METHYL-3,5-HEPTADIENONE-2; 6-Methyl-3,5-heptadien-2-one; 6-Methylhepta-3,5-dien-2-one; 6-甲基-3,5-庚二烯-2-酮

Database IDs

• CAS Number: 1604-28-0
• EC Number: 216-507-7
• MDL Number: MFCD00043647
• Beilstein Number: 1699937
• PubChem SID: 162097549
• PubChem CID: 5370101

CALCULATED PROPERTIES

• Acid pKa: 19.727997
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0197847
• LogD (pH = 7.4): 2.0197847
• Log P: 2.0197847
• Molar Refractivity: 41.1166 cm^3
• Polarizability: 15.07012 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96°C/20mm
• Density: 0.890; 0.895 g/ml
• Refractive Index: 1.5340

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%

DETAILS

MP Biomedicals - 05225268

MP Biomedicals Rare Chemical collection