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6-Methyl-5-hepten-2-one

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Name

6-Methyl-5-hepten-2-one

EINECS 203-816-7
CAS No. 110-93-0 Density 0.835 g/cm3
Solubility insoluble in water Melting Point -67.1 ºC
Formula C8H14O Boiling Point 173.3 ºC at 760 mmHg
Molecular Weight 126.22 Flash Point 50.6 ºC
Transport Information UN 1224 3/PG 3 Appearance Clear slightly yellow liquid
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 110-93-0 (5-Hepten-2-one,6-methyl-) Hazard Symbols R10:;
Synonyms

2-Methyl-2-hepten-6-one;2-Methyl-2-heptene-6-ketone;2-Methyl-2-heptene-6-one;2-Methyl-6-oxo-2-heptene;2-Oxo-6-methylhept-5-ene;6-Methyl-5-hepten-2-ketone;6-Methyl-D5-hepten-2-one;Methylheptenone;NSC 15294;NSC 66569;Prenylacetone;Sulcatone;

 

6-Methyl-5-hepten-2-one Consensus Reports

Reported in EPA TSCA Inventory.

6-Methyl-5-hepten-2-one Specification

The 6-Methyl-5-hepten-2-one, with the CAS registry number 110-93-0, is also known as Methylheptenone. It belongs to the product categories of Alphabetical Listings; Certified Natural Products Flavors and Fragrances; Flavors and Fragrances; M-N; 7 to C8; Carbonyl Compounds; Ketones. Its EINECS registry number is 203-816-7. This chemical's molecular formula is C8H14O and molecular weight is 126.2. What's more, its IUPAC name is the same with its product name. When you are dealing with this chemical, you should be very careful. This chemical is flammable. So you should keep away from sources of ignition.

Physical properties about 6-Methyl-5-hepten-2-one are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.09; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 23; (6)ACD/BCF (pH 7.4): 23; (7)ACD/KOC (pH 5.5): 328.34; (8)ACD/KOC (pH 7.4): 328.34; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.43; (14)Molar Refractivity: 39.04 cm3; (15)Molar Volume: 151.1 cm3; (16)Surface Tension: 25.2 dyne/cm; (17)Density: 0.835 g/cm3; (18)Flash Point: 50.6 °C; (19)Enthalpy of Vaporization: 40.96 kJ/mol; (20)Boiling Point: 173.3 °C at 760 mmHg; (21)Vapour Pressure: 1.28 mmHg at 25 °C.

Preparation of 6-Methyl-5-hepten-2-one: this chemical can be prepared by Acetoacetic acid-(1,1-dimethyl-allyl ester). This reaction needs reagent aluminium isopropylate at temperature of 160 °C.

6-Methyl-5-hepten-2-one can be prepared by Acetoacetic acid-(1,1-dimethyl-allyl ester).

Uses of 6-Methyl-5-hepten-2-one: (1) it is used as the raw material of synthetic spices and used in baked goods, meat, sugar, beverage; (2) it is used to produce other chemicals. For example, it can react with Phenylmagnesium bromide to get 6-Methyl-2-phenyl-hept-5-en-2-ol. The reaction occurs with reagent diethyl ether at ambient temperature. The yield is 60 %.

6-Methyl-5-hepten-2-one can react with Phenylmagnesium bromide to get 6-Methyl-2-phenyl-hept-5-en-2-ol.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(C)CC\C=C(/C)C
(2) InChI: InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
(3) InChIKey: UHEPJGULSIKKTP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2410mg/kg (2410mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(8), Pg. 52, 1988.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 859, 1975.
rat LD50 oral 3500mg/kg (3500mg/kg)   Medizin und Ernaehrung. Vol. 8, Pg. 244, 1967.
rat LD50 skin > 2gm/kg (2000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 859, 1975.

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