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| CAS No.: | 19431-84-6 |
|---|---|
| Name: | Curcumenol |
| Molecular Structure: | |
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| Formula: | C15H22O2 |
| Molecular Weight: | 234.338 |
| Synonyms: | 5b-Guaia-7(11),9-dien-8a-ol, 5,8-epoxy- (8CI);6H-3a,6-Epoxyazulen-6-ol,1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, [3S-(3a,3aa,6a,8ab)]-;(+)-Curcumenol;Curcumenol;Curcumenol, (+)-; |
| Density: | 1.1g/cm3 |
| Melting Point: | 113-115 °C |
| Boiling Point: | 349.3 °C at 760 mmHg |
| Flash Point: | 146.7 °C |
| PSA: | 29.46000 |
| LogP: | 3.17650 |
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Specification
The Curcumenol, with CAS registry number 19431-84-6, has the systematic name of (3S,3aS,6R,8aS)-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,4,5,8a-hexahydro-6H-3a,6-epoxyazulen-6-ol. Besides this, it is also called 6H-3a,6-epoxyazulen-6-ol, 1,2,3,4,5,8a-hexahydro-3,8-dimethyl-5-(1-methylethylidene)-, (3S,3aS,8aS)-. And the chemical formula of this chemical is C15H22O2.
Physical properties of Curcumenol: (1)ACD/LogP: 3.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.4; (4)ACD/LogD (pH 7.4): 3.4; (5)ACD/BCF (pH 5.5): 224.84; (6)ACD/BCF (pH 7.4): 224.84; (7)ACD/KOC (pH 5.5): 1679.11; (8)ACD/KOC (pH 7.4): 1679.09; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 67.75 cm3; (15)Molar Volume: 211.6 cm3; (16)Polarizability: 26.85×10-24cm3; (17)Surface Tension: 39.9 dyne/cm; (18)Enthalpy of Vaporization: 68.76 kJ/mol; (19)Vapour Pressure: 2.88E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@]/1/3O[C@@]2([C@H](\C(=C\1)C)CC[C@@H]2C)CC\3=C(/C)C
(2)InChI: InChI=1/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1
(3)InChIKey: ISFMXVMWEWLJGJ-NZBPQXDJBD
(4)Std. InChI: InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1
(5)Std. InChIKey: ISFMXVMWEWLJGJ-NZBPQXDJSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 250mg/kg (250mg/kg) | "Zhongliu Yanjiu" Cancer Review, Yu, R., et al., eds., Shanghai Science/Technology Publisher,Peop. Rep. China, 1994Vol. -, Pg. 178, 1994. |