(+)-Valencene - ≥70% , CAS No.4630-07-3

CAS: 4630-07-3 Cat. No.: V332824 分子式: C₁₅H₂₄ 分子量: 204.35 EC番号: 225-047-6 PubChem CID: 9855795

GRADE & PURITY ≥70%

Synonyms

(3R,4aS,5R)-4a,5-Dimethyl-3-isopropenyl-1,2,3,4,4a,5,6,7-octahydronaphthalene | EINECS 225-047-6 | UNII-96H21P91IG | ent-7betaH-eremophila-10(1),11-diene | 2-CHLOROPYRIDINE-6-CARBONITRILE | Tox21_302397 | NCGC00256249-01 | 7-(N,N-diethyliminium chloride |

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

概要

Valencene is a sesquiterpene that is an aroma component of citrus fruit and citrus-derived odorants. Valencene is biosynthesized from FPP by the CVS enzyme. It is a precursor to nootkatone, the main contributor to the aroma and flavor of grapefruit.

product description： 

(+)-Valencene is a sesquiterpene, which contains decalin framework and two methyl-bearing stereocenters. It is an aroma component of citrus fruit.

application：

(+)-Valencene can be used as a precursor to prepare:(+)-Nootkatone (a sesquiterpene) by dark singlet oxygenation；Benzoyloxyvalencene by reacting with tert-butyl peroxy benzoate via Kharasch−Sosnovsky allylic oxidation method；(+)-Lineariifolianone, a natural product.

Specifications

同義語

(3R,4aS,5R)-4a,5-Dimethyl-3-isopropenyl-1,2,3,4,4a,5,6,7-octahydronaphthalene | EINECS 225-047-6 | UNII-96H21P91IG | ent-7betaH-eremophila-10(1),11-diene | 2-CHLOROPYRIDINE-6-CARBONITRILE | Tox21_302397 | NCGC00256249-01 | 7-(N,N-diethyliminium chloride |

仕様と純度

≥70%

保管条件

Store at 2-8°C,Protected from light

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥70%

名前と識別子

• パブケム・シド: 504764987
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504764987
• カノニカル・スマイル: CC1CCC=C2C1(CC(CC2)C(=C)C)C
• IUPAC Name: (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
• InChIKey: QEBNYNLSCGVZOH-NFAWXSAZSA-N
• INCHI: 1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1
• 異性体SMILES: C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C
• PubChem CID: 9855795
• 分子量: 204.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• Alternative Parents: Polycyclic hydrocarbons Branched unsaturated hydrocarbons Cyclic olefins Unsaturated aliphatic hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Eremophilane sesquiterpenoid - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids. These are sesquiterpenoids with a structure based either on the eremophilane skeleton, its 8,9-seco derivative, or the furoeremophilane skeleton. Eremophilanes have been shown to be derived from eudesmanes by migration of the methyl group at C-10 to C-5.
• External Descriptors: Bisabolanes

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

B16-F10 (4610 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• 感度: Light sensitive
• 屈折率: 1.504
• 比旋光度［α］: +100±25°, neat
• 引火点（°F）: 212.0 °F
• 引火点（°C）: 100 °C
• 沸点（°C）: 274° C (lit.)
• 分子量: 204.350 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 204.188 Da
• Monoisotopic Mass: 204.188 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1