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| CAS No.: | 99-49-0 |
|---|---|
| Name: | CARVONE |
| Molecular Structure: | |
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| Formula: | C10H14O |
| Molecular Weight: | 150.221 |
| Synonyms: | p-Mentha-6,8-dien-2-one(8CI);2-Methyl-5-(1-methylethenyl)-2-cyclohexen-1-one;2-Methyl-5-isopropenyl-2-cyclohexenone;5-Isopropyl-2-methyl-2-cyclohexen-1-one;2-Cyclohexen-1-one,2-methyl-5-(1-methylethenyl)-;DL-Carvone;Karvon;NSC 6275; |
| EINECS: | 202-759-5 |
| Density: | 0.94 g/cm3 |
| Melting Point: | 230℃ |
| Boiling Point: | 230.5 °C at 760 mmHg |
| Flash Point: | 88.9 °C |
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Specification
The CAS registry number of p-Mentha-6,8-dien-2-one is 99-49-0. In addition, the molecular formula is C10H14O and the molecular weight is 150.22. The IUPAC name is 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one. What's more, it is an oxidized derivative of limonene. And it is found naturally in many essential oils, but is most abundant in the oils from seeds of caraway and dill. In addition, it can be used as a food flavor.
Physical properties about this chemical are: (1)ACD/LogP: 2.27; (2)ACD/LogD (pH 5.5): 2.26; (3)ACD/LogD (pH 7.4): 2.26; (4)#H bond acceptors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.481; (8)Molar Refractivity: 45.48 cm3; (9)Molar Volume: 159.7 cm3; (10)Polarizability: 18.03 ×10-24cm3; (11)Surface Tension: 29.8 dyne/cm; (12)Density: 0.94 g/cm3; (13)Flash Point: 88.9 °C; (14)Enthalpy of Vaporization: 46.71 kJ/mol; (15)Boiling Point: 230.5 °C at 760 mmHg; (16)Vapour Pressure: 0.0656 mmHg at 25°C.
Preparation of p-Mentha-6,8-dien-2-one: it can be prepared by 2-Methyl-5-(2-methyloxiranyl)-2-cyclohexen-1-one. This reaction will need reagent AlI3 and solvents acetonitrile and benzene. The reaction time is 0.5 hour. And the yield is about 87%.
Uses of p-Mentha-6,8-dien-2-one: it can react with 2-iodo-propane to get 5-isopropenyl-3-isopropyl-2-methyl-cyclohexanone. This reaction will need reagent Zn(Cu) and solvent ethanol and H2O. The yield is about 76% with ambient temperature.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CC(C\C=C1\C)C(C)=C
(2)Std.InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3
(3)Std.InChIKey: ULDHMXUKGWMISQ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | oral | 766mg/kg (766mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
| mouse | LD50 | subcutaneous | 2675mg/kg (2675mg/kg) | BEHAVIORAL: ANTICONVULSANT BEHAVIORAL: SLEEP | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 46, Pg. 77, 1957. |
| rat | LD50 | oral | 1640mg/kg (1640mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |