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| CAS No.: | 5166-53-0 |
|---|---|
| Name: | 5-METHYL-3-HEXEN-2-ONE |
| Article Data: | 54 |
| Molecular Structure: | |
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|
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| Formula: | C7H12 O |
| Molecular Weight: | 112.172 |
| Synonyms: | 2-Oxo-5-methylhex-3-ene;5-Methyl-3-hexen-2-one |
| Density: | 0.829g/cm3 |
| Boiling Point: | 150.7°Cat760mmHg |
| Flash Point: | 47.5°C |
| Hazard Symbols: | Xn,T |
| Risk Codes: | 10-20/21/22-24-20/22 |
| Safety: | Moderately toxic by inhalation, ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES. |
| PSA: | 17.07000 |
| LogP: | 1.78760 |
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Chemistry
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
Uses
GB 2760 - 1996 provides 5-Methylhex-3-en-2-one (5166-53-0) for the use of edible spices.
Production
5-Methylhex-3-en-2-one (5166-53-0) can be derived by condensation with Acetone and Isobutyraldehyde under alkaline conditions.
Toxicity Data With Reference
| 1. | orl-rat LD50:1680 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 28 (1974),313. | ||
| 2. | ihl-rat LC50:500 ppm/4H | TXAPA9 Toxicology and Applied Pharmacology. 28 (1974),313. | ||
| 3. | skn-rbt LD50:450 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 28 (1974),313. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
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.gif){kind=small}
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)
Specification
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 .