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| CAS No.: | 110-93-0 |
|---|---|
| Name: | 6-Methyl-5-hepten-2-one |
| Molecular Structure: | |
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|
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| 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 |
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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 | Yield |
|---|---|
| potassium hydroxide In water at 93℃; for 6.41667h; Heating / reflux; | A 95.2% B 95.8% |
| 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 | 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 | Yield |
|---|---|
| With N,N-dimethyl-formamide; sodium hydroxide In acetone at 50℃; for 2h; Reagent/catalyst; Temperature; Inert atmosphere; | 92.8% |
| Conditions | Yield |
|---|---|
| With aluminum oxide; potassium permanganate; neutral In acetone for 4h; Ambient temperature; | A n/a B 92% |
| 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 |
| Conditions | Yield |
|---|---|
| 90.8% |
| 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 |
- 110-93-0
6-Methyl-hept-5-en-2-on
| Conditions | Yield |
|---|---|
| With selenium(IV) oxide; dihydrogen peroxide In methanol at 20℃; pH=7; aq. phosphate buffer; | 89% |
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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.
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 %.
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. |