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CAS No.: | 28231-03-0 |
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Name: | Cedrenol |
Molecular Structure: | |
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Formula: | C15H24O |
Molecular Weight: | 220.355 |
Synonyms: | Cedr-8(15)-en-9-ol(8CI);Cedrenol (6CI); |
EINECS: | 248-917-7 |
Density: | 1.0083 g/cm3 |
Melting Point: | 178 °C |
Boiling Point: | 289.1 °C at 760 mmHg |
Flash Point: | 120.9 °C |
PSA: | 20.23000 |
LogP: | 3.38580 |
The Cedrenol, with the CAS registry number 28231-03-0, is also known as Octahydro-6-methylene-3,8,8-trimethyl-1H-3a,7-methanoazulen-5-ol. Its EINECS number is 248-917-7. This chemical's molecular formula is C15H24O and formula weight is 220.35. What's more, its systematic name is called cedr-8(15)-en-9-ol.
Physical properties of Cedrenol: (1)ACD/LogP: 4.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.46; (4)ACD/LogD (pH 7.4): 4.46; (5)ACD/BCF (pH 5.5): 1441.37; (6)ACD/BCF (pH 7.4): 1441.37; (7)ACD/KOC (pH 5.5): 6348.19; (8)ACD/KOC (pH 7.4): 6348.19; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.527; (13)Molar Refractivity: 66.37 cm3; (14)Molar Volume: 215.6 cm3; (15)Surface Tension: 36.2 dyne/cm; (16)Density: 1.02 g/cm3; (17)Melting Point: 178 °C; (18)Flash Point: 120.9 °C; (19)Enthalpy of Vaporization: 61.31 kJ/mol; (20)Boiling Point: 289.1 °C at 760 mmHg; (21)Vapour Pressure: 0.000248 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CCC2C13CC(C2(C)C)C(=C)C(C3)O
(2)InChI: InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3
(3)InChIKey: DJYWGTBEZVORGE-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
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rabbit | LD50 | skin | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 741, 1975. | |
rat | LD50 | oral | > 5gm/kg (5000mg/kg) | Food and Cosmetics Toxicology. Vol. 13, Pg. 741, 1975. |