Product Name

  • Name

    (1alpha,2beta,4beta)-1-methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane

  • EINECS 251-713-0
  • CAS No. 33880-83-0
  • Article Data10
  • CAS DataBase
  • Density 0.862 g/cm3
  • Solubility
  • Melting Point
  • Formula C15H24
  • Boiling Point 252.144 °C at 760 mmHg
  • Molecular Weight 204.356
  • Flash Point 98.341 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 33880-83-0 ((1alpha,2beta,4beta)-1-methyl-2,4-bis(methylvinyl)-1-vinylcyclohexane)
  • Hazard Symbols
  • 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;
  • PSA 0.00000
  • LogP 4.74720

Elemene 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

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