trans-beta-Bergamotene

Base Information

Chemical Name:trans-beta-Bergamotene
CAS No.:15438-94-5
Molecular Formula:C15H24
Molecular Weight:204.35100
Hs Code.:
UNII:HUX3KW3H6H
DSSTox Substance ID:DTXSID701336982
Nikkaji Number:J39.288J
Wikidata:Q104253348
Mol file:15438-94-5.mol

Synonyms:(E)-Bergamotene;exo-beta-bergamotene;HUX3KW3H6H;(-)-beta-trans-Bergamotene;beta-Bergamotene, trans-;UNII-HUX3KW3H6H;(+)-exo-beta-bergamotene;15438-94-5;(1S,5S,6R)-6-Methyl-2-methylene-6-(4-methyl-3-penten-1-yl)bicyclo(3.1.1)heptane;Bicyclo(3.1.1)heptane, 6-methyl-2-methylene-6-(4-methyl-3-penten-1-yl)-, (1S,5S,6R)-;trans-beta-bergamotene;beta-trans-bergamotene;.beta.-trans-Bergamotene;(-)-.beta.-trans-Bergamotene;(E)-beta-bergamotene;EXO-.BETA.-BERGAMOTENE;CHEBI:193166;DGZBGCMPRYFWFF-SOUVJXGZSA-N;DTXSID701336982;.BETA.-BERGAMOTENE, TRANS-;(1S,5S,6R)-6-methyl-2-methylidene-6-(4-methylpent-3-enyl)bicyclo[3.1.1]heptane

Suppliers and Price of trans-beta-Bergamotene

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 1 raw suppliers

Chemical Property of trans-beta-Bergamotene

Chemical Property:

Boiling Point:260.1±7.0 °C(Predicted)
PSA：0.00000
Density:0.89±0.1 g/cm3(Predicted)
LogP:4.72520
XLogP3:5.1
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:0
Rotatable Bond Count:3
Exact Mass:204.187800766
Heavy Atom Count:15
Complexity:293

Purity/Quality:: 1%-101.0% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(=CCCC1(C2CCC(=C)C1C2)C)C
Isomeric SMILES:CC(=CCC[C@@]1([C@H]2CCC(=C)[C@@H]1C2)C)C

Technology Process of trans-beta-Bergamotene

There total 32 articles about trans-beta-Bergamotene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 52.0%

: [(1S,5R,7R)-7-Methyl-2-methylene-7-(4-methyl-pent-3-enyl)-bicyclo[3.1.1]hept-(6E)-ylidene]-hydrazine

: 6895-56-3,15438-93-4,15438-94-5,35334-59-9,55123-21-2,97232-39-8
β-trans-bergamotene

: (1R*,5R*,6S*)-2,6-dimethyl-6-(4-methyl-3-pentenyl)bicyclo[3.1.1]hept-2-ene

Guidance literature:: With potassium tert-butylate; In dimethyl sulfoxide; at 85 ℃; for 15h;
DOI:10.1271/bbb.66.1415

Reference yield:

: C₂₂H₃₂N₂O₂S

: 6895-56-3,15438-93-4,15438-94-5,35334-59-9,55123-21-2,97232-39-8
β-trans-bergamotene

Guidance literature:: With sodium acetate; In acetic acid;
DOI:10.1021/ja00754a055

Reference yield:

: 35315-92-5
trans-6-Methyl-6-(3-oxopropyl)-bicyclo<3.1.1>heptan-3-on

: 6895-56-3,15438-93-4,15438-94-5,35334-59-9,55123-21-2,97232-39-8
β-trans-bergamotene

Guidance literature:: Multi-step reaction with 8 steps

1: (i) nBuLi, (ii) /BRN= 6775450/

2: NaH / 1,2-dimethoxy-ethane

3: NaH / tetrahydrofuran; hexamethylphosphoric acid triamide

4: (i) NaBH₄, (ii) aq. HCl

5: NaBH₄

6: PBr₃ / diethyl ether

7: NaH / dimethylsulfoxide

8: NaOAc*3H₂O / acetic acid

With sodium tetrahydroborate; sodium acetate; phosphorus tribromide; sodium hydride; In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; 1,2-dimethoxyethane; diethyl ether; acetic acid; dimethyl sulfoxide;
DOI:10.1021/ja00754a055