Name: BETA-ELEMENE 82%
SKU: 515-13-9

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Basic Information

Molecular Structure:
CAS No.:	515-13-9
Name:	BETA-ELEMENE 82%
Article Data:	25

Formula:	C₁₅H₂₄
Molecular Weight:	204.356
Synonyms:	Cyclohexane,1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, [1S-(1a,2b,4b)]-;Cyclohexane, 2,4-diisopropenyl-1-methyl-1-vinyl-,(1S,2S,4R)-(-)- (8CI);b-Elemene (6CI);(-)-b-Elemene;Levo-b-elemene;b-Elemene, (-)-;
Density:	0.862 g/cm³
Boiling Point:	252.1 °C at 760 mmHg
Flash Point:	98.3 °C
Risk Codes:	66
PSA:	0.00000
LogP:	4.74720

Synthetic route

: 28028-64-0
(R)-(+)-germacrene A

: 515-13-9
β-elemene

Conditions

Conditions	Yield
In toluene for 2h; Cope rearrangement; Heating;	100%
Cope rearrangement; Heating;

: 873691-52-2
C19H33N2O2P

: 515-13-9
β-elemene

Conditions

Conditions	Yield
Stage #1: C19H33N2O2P With ammonia; lithium In tetrahydrofuran; tert-Amyl alcohol at -33℃; for 10h; Stage #2: With ammonium chloride In tetrahydrofuran; pentanes; tert-Amyl alcohol; water; isoprene	95%

: (5S,7R,8R,10S)-elema-1,3,11-trien-8-ol

: 515-13-9
β-elemene

Conditions

Conditions	Yield
Stage #1: (5S,7R,8R,10S)-elema-1,3,11-trien-8-ol With carbon disulfide; sodium hydride; methyl iodide In tetrahydrofuran; mineral oil at 0 - 20℃; Barton-McCombie deoxygenation; Stage #2: With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In toluene; mineral oil for 0.25h; Barton-McCombie deoxygenation; Inert atmosphere; Reflux;	64%

: 639-99-6
elemol

: 515-13-9
β-elemene

Conditions

Conditions	Yield
With pyridine; trichlorophosphate
With pyridine; acetic anhydride

: 83426-07-7
(1S)-1r-methyl-4c-(α-benzoyloxy-isopropyl)-1-vinyl-2c-isopropenyl-cyclohexane

: 515-13-9
β-elemene

Conditions

Conditions	Yield
With N,N-dimethyl-aniline

: C22H30N2O2S

: 515-13-9
β-elemene

Conditions

Conditions	Yield
With sodium tetrahydroborate

O-<4-nitro-benzoyl>-elemol: O-<4-nitro-benzoyl>-elemol

: 515-13-9
β-elemene

Conditions

Conditions	Yield
Pyrolysis;

O-benzoyl-elemol: O-benzoyl-elemol

: 515-13-9
β-elemene

Conditions

Conditions	Yield
Pyrolysis;

: 28028-64-0
(R)-(+)-germacrene A

A: 515-13-9
β-elemene

B: (1R,2R,4R)-2,4-Diisopropenyl-1-methyl-1-vinyl-cyclohexane

Conditions

Conditions	Yield
Cope rearrangement; Heating;

: 28028-64-0
(R)-(+)-germacrene A

A: 515-13-9
β-elemene

B: (1S,2R,4R)-(-)-2,4-diisopropenyl-1-methyl-1-vinyl-cyclohexane

Conditions

Conditions	Yield
at 200℃; Cope rearrangement;

Raw Materials

20303-60-0

28028-64-0

639-99-6

6902-91-6

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Specification

The CAS registry number of Cyclohexane,1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)- is 515-13-9. The systematic name is (1S,2S,4R)-1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)cyclohexane. In addition, the molecular formula is C₁₅H₂₄ and the molecular weight is 204.35. It is a natural product and belongs to the class of Drug/Therapeutic Agent. And it should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 6.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.63; (4)ACD/LogD (pH 7.4): 6.63; (5)ACD/BCF (pH 5.5): 64233.09; (6)ACD/BCF (pH 7.4): 64233.09; (7)ACD/KOC (pH 5.5): 96155.7; (8)ACD/KOC (pH 7.4): 96155.7; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.501; (11)Molar Refractivity: 69.81 cm³; (12)Molar Volume: 236.7 cm³; (13)Polarizability: 27.67 ×10^-24cm³; (14)Surface Tension: 29.8 dyne/cm; (15)Density: 0.862 g/cm³; (16)Flash Point: 98.3 °C; (17)Enthalpy of Vaporization: 46.97 kJ/mol; (18)Boiling Point: 252.1 °C at 760 mmHg; (19)Vapour Pressure: 0.0313 mmHg at 25°C.

Preparation of Cyclohexane,1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)-: it can be prepared by methyl-triphenyl-phosphonium; iodide and 4-acetyl-2-isopropenyl-1-methyl-cyclohexanecarbaldehyde. This reaction will need reagent n-BuLi and solvents tetrahydrofuran and hexane. The reaction has two steps. The reaction temperature of the first step is -78-20 °C. And the reaction temperature of the second step also is -78-20 °C. Moreover, the reaction time is 40 minutes. The yield is about 89%.

Cyclohexane,1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, (1S,2S,4R)- can be prepared by methyl-triphenyl-phosphonium; iodide and 4-acetyl-2-isopropenyl-1-methyl-cyclohexanecarbaldehyde.

You can still convert the following datas into molecular 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-/m1/s1
(3)InChIKey: OPFTUNCRGUEPRZ-QLFBSQMIBT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	279mg/kg (279mg/kg)	Zhongyao Tongbao. Bulletin of Chinese Materia Medica. Vol. 6(6), Pg. 32, 1981.
mouse	LD50	intravenous	270mg/kg (270mg/kg)	Zhongguo Zhongliu Linchang. Chinese Journal of Clinical Oncology. Vol. 23, Pg. 453, 1996.
mouse	LD50	oral	> 5gm/kg (5000mg/kg)	Zhongguo Zhongliu Linchang. Chinese Journal of Clinical Oncology. Vol. 23, Pg. 453, 1996.