Name: (1alpha,2beta,4beta)-1-methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane
SKU: 33880-83-0

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Basic Information

Molecular Structure:
CAS No.:	33880-83-0
Name:	(1alpha,2beta,4beta)-1-methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane
Article Data:	10

Formula:	C₁₅H₂₄
Molecular Weight:	204.356
Synonyms:	Cyclohexane,1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1a,2b,4b)-;Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-,stereoisomer (8CI);Elemene;b-Elemene;
EINECS:	251-713-0
Density:	0.862 g/cm³
Boiling Point:	252.144 °C at 760 mmHg
Flash Point:	98.341 °C
PSA:	0.00000
LogP:	4.74720

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Specification

The IUPAC name of Elemene is (1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane. With the CAS registry number 33880-83-0, it is also named as beta-Elemene. The product's category is aromatic hydrocarbons (substituted) & derivatives, and the other registry number is 100762-52-5. In addition, its molecular formula is C₁₅H₂₄ and its molecular weight is 204.35.

The other characteristics of Elemene can be summarized as: (1)EINECS: 251-713-0; (2)ACD/LogP: 5.77; (3)# of Rule of 5 Violations: 1; (4)ACD/LogD (pH 5.5): 7; (5)ACD/LogD (pH 7.4): 7; (6)ACD/BCF (pH 5.5): 64233; (7)ACD/BCF (pH 7.4): 64233; (8)ACD/KOC (pH 5.5): 96156; (9)ACD/KOC (pH 7.4): 96156; (10)H bond acceptors: 0; (11)H bond donors: 0; (12)Freely Rotating Bonds: 3; (13)Polar Surface Area: 0 Å²; (14)Index of Refraction: 1.501; (15)Molar Refractivity: 69.817 cm³; (16)Molar Volume: 236.798 cm³; (17)Polarizability: 27.678×10^-24cm³; (18)Surface Tension: 29.851 dyne/cm; (19)Density: 0.863 g/cm³; (20)Flash Point: 98.341 °C; (21)Enthalpy of Vaporization: 46.969 kJ/mol; (22)Boiling Point: 252.144 °C at 760 mmHg; (23)Vapour Pressure: 0.031 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:C(=C)(\[C@@H]1[C@](\C=C)(C)CC[C@H](\C(=C)C)C1)C
(2)InChI:InChI=1/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m0/s1
(3)InChIKey:OPFTUNCRGUEPRZ-ZNMIVQPWBQ
(4)Std. InChI:InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m0/s1
(5)Std. InChIKey:OPFTUNCRGUEPRZ-ZNMIVQPWSA-N