5-METHYL-3-HEXEN-2-ONE

Molecular Formula: C₇H₁₂O
Molar mass: 112.1696 g/mol
EINECS: 225-950-5
Density: 0.829 g/cm³
Flash Point: 47.8 °C
Index of Refraction: 1.424
Boiling Point: 150.7 °C at 760 mmHg
Vapour Pressure: 3.8 mmHg at 25°C
Product categories of 5-Methylhex-3-en-2-one (5166-53-0): Carbonyl Compounds;Ketones
Structure of 5-Methylhex-3-en-2-one (5166-53-0):
 
XLogP3-AA: 1.5
H-Bond Donor: 0
H-Bond Acceptor: 1
Systematic Name: (E)-5-methylhex-3-en-2-one 
SMILES: O=C(/C=C/C(C)C)C 
InChI: InChI=1/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+ 
InChIKey: IYMKNYVCXUEFJE-SNAWJCMRBY 
Std. InChI: InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h4-6H,1-3H3/b5-4+ 
Std. InChIKey: IYMKNYVCXUEFJE-SNAWJCMRSA-N

GB 2760 - 1996 provides  5-Methylhex-3-en-2-one (5166-53-0) for the use of edible spices.

 5-Methylhex-3-en-2-one (5166-53-0) can be derived by condensation with Acetone and Isobutyraldehyde under alkaline conditions.

Reported in EPA TSCA Inventory.

Moderately toxic by inhalation, ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
 

Hazard Codes: Xn
Risk Statements:
10:  Flammable
20:  Harmful by inhalation
21:  Harmful in contact with skin
22:  Harmful if swallowed 
Safety Statements:
16:  Keep away from sources of ignition - No smoking
27:  Take off immediately all contaminated clothing
36:  Wear suitable protective clothing 
37:  Wear suitable gloves
39:  Wear eye/face protection
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)

 5-Methylhex-3-en-2-one (5166-53-0)) also can be called 3-Hexen-2-one, 5-methyl-, (E)- ; 2-Oxo-5-methylhex-3-ene ; 3-Hexen-2-one, 5-methyl-, trans ; 3-Hexen-2-one, 5-methyl- and ; (E)-5-Methyl-3-hexen-2-one .