(3E)-5-methylhex-3-en-2-one

• ChemBase ID: 84882
• Molecular Formular: C7H12O
• Molecular Mass: 112.16958
• Monoisotopic Mass: 112.088815
• SMILES: O=C(/C=C/C(C)C)C
• Canonical SMILES: CC(/C=C/C(=O)C)C
• InChI: InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3
• InChIKey: IYMKNYVCXUEFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5-methylhex-3-en-2-one; 5-methylhex-3-en-2-one
• IUPAC Traditional name: 3-hexen-2-one, 5-methyl-
• Synonyms: 5-Methyl-3-hexen-2-one; (E)-5-methylhex-3-en-2-one; 5-Methyl-2-oxohex-3-ene; 5-Methylhex-3-en-2-one, tech; 5-甲基-3-己烯-2-酮

Database IDs

• CAS Number: 5166-53-0
• MDL Number: MFCD00012166
• PubChem SID: 24851279; 162071998
• PubChem CID: 5363140

CALCULATED PROPERTIES

• Acid pKa: 19.841595
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9807956
• LogD (pH = 7.4): 1.9807956
• Log P: 1.9807956
• Molar Refractivity: 35.6656 cm^3
• Polarizability: 13.459945 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C; 48°C
• Density: 0.85 g/mL at 25 °C(lit.); 0.850
• Refractive Index: 1.4400; n20/D 1.44(lit.)

Safety Information

• Storage Warning: Toxic/Flammable/Harmful
• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/22-24
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H311-H331
• GHS Precautionary statements: P261-P280-P311
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 75%
• Grade: technical grade
• Description: Isomers (3:2)
• Impurities: <25% 5-methyl-4-hexen-2-one
• Linear Formula: (CH3)2CHCH=CHCOCH3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 187607

Packaging
25 g in glass bottle