CAS No.110-93-0,6-Methyl-5-hepten-2-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	110-93-0
Name:	6-Methyl-5-hepten-2-one
Article Data:	192

Formula:	C₈H₁₄O
Molecular Weight:	126.199
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;
EINECS:	203-816-7
Density:	0.835 g/cm³
Melting Point:	-67.1 ºC
Boiling Point:	173.3 ºC at 760 mmHg
Flash Point:	50.6 ºC
Solubility:	insoluble in water
Appearance:	Clear slightly yellow liquid
Hazard Symbols:	R10:;
Risk Codes:	10
Safety:	16
Transport Information:	UN 1224 3/PG 3
PSA:	17.07000
LogP:	2.32180

Synthetic route

: 29171-20-8
3,7-dimethyloct-6-en-1-yn-3-ol

: 115-19-5
2-methyl-but-3-yn-2-ol

A: 110-93-0
6-Methyl-hept-5-en-2-on

B: 67-64-1
acetone

Conditions

Conditions	Yield
potassium hydroxide In water at 93℃; for 6.41667h; Heating / reflux;	A 95.2% B 95.8%

...Expand

: 115-18-4
2-methyl-3-buten-2-ol

: 116-11-0
2-Methoxypropene

: 110-93-0
6-Methyl-hept-5-en-2-on

Conditions

Conditions	Yield
With Dimethyl phosphite at 150℃; for 14.6h; Reagent/catalyst; Time; Inert atmosphere;	95.1%
hydrogen tris(oxalato)phosphate In methanol at 124.84 - 149.84℃; for 17 - 25h; Product distribution / selectivity;	77.3%
hydrogen tris(oxalato)phosphate In acetone at 149.84℃; for 24h; Product distribution / selectivity;	56.4%

: 74596-83-1
6-methylhept-5-en-2-one N,N-dimethylhydrazone

: 110-93-0
6-Methyl-hept-5-en-2-on

Conditions

Conditions	Yield
With sodium perborate; sodium hydroxide; potassium dihydrogenphosphate; water In tert-butyl alcohol at 60℃; for 24h;	94%

: 2190-48-9
3-chloro-3-methyl-1-butene

: 503-60-6
3,3-dimethyl-allyl chloride

: 110-93-0
6-Methyl-hept-5-en-2-on

Conditions

Conditions	Yield
With N,N-dimethyl-formamide; sodium hydroxide In acetone at 50℃; for 2h; Reagent/catalyst; Temperature; Inert atmosphere;	92.8%

: 4-((E)-2,6-Dimethyl-hepta-1,5-dienyl)-morpholine

A: 4394-85-8
4-morpholinecarboxaldehyde

B: 110-93-0
6-Methyl-hept-5-en-2-on

Conditions

Conditions	Yield
With aluminum oxide; potassium permanganate; neutral In acetone for 4h; Ambient temperature;	A n/a B 92%

: 5392-40-5
(E/Z)-3,7-dimethyl-2,6-octadienal

A: 110-93-0
6-Methyl-hept-5-en-2-on

B: 75-07-0
acetaldehyde

Conditions

Conditions	Yield
With tetra(n-butyl)ammonium hydroxide; water at 150℃; for 0.166667h; Microwave irradiation; Green chemistry;	A 91% B n/a
With potassium carbonate

: 115-18-4
2-methyl-3-buten-2-ol

: 105-45-3
acetoacetic acid methyl ester

: 110-93-0
6-Methyl-hept-5-en-2-on

Conditions

Conditions	Yield
	90.8%

: 5392-40-5
(E/Z)-3,7-dimethyl-2,6-octadienal

: 110-93-0
6-Methyl-hept-5-en-2-on

Conditions

Conditions	Yield
With pyrrolidine; water In acetonitrile at 20℃; for 12h;	90%
With water; potassium carbonate man destilliert mit Wasserdampf und fraktioniert im Vakuum;
With potassium carbonate

: C14H26N2O

: 110-93-0
6-Methyl-hept-5-en-2-on

Conditions

Conditions	Yield
With selenium(IV) oxide; dihydrogen peroxide In methanol at 20℃; pH=7; aq. phosphate buffer;	89%

: 95-54-5
1,2-diamino-benzene

: 5392-40-5
(E/Z)-3,7-dimethyl-2,6-octadienal

A: 615-15-6
2-Methyl-1H-benzimidazole

B: 110-93-0
6-Methyl-hept-5-en-2-on

Conditions

Conditions	Yield
With tetra(n-butyl)ammonium hydroxide; water at 150℃; for 0.166667h; Microwave irradiation; Green chemistry;	A 61% B 89%

...Expand

Raw Materials

106-25-2

503-60-6

502-65-8

Downstream Products

488-10-8

459-80-3

79-77-6

Total:94 Page 1 of 3 1 2 3 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

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.