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

CAS: 4630-07-3 Cat. No.: V332824 Peso molecular: 204.35 Número EC: 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

Descripción general

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

Sinónimos

(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 |

Especificaciones y pureza

≥70%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥70%

Nombres e identificadores

• Pubchem Sid: 504764987
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764987
• Sonrisas canónicas: 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
• Isómeros SMILES: C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C
• PubChem CID: 9855795
• Peso molecular: 204.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

B16-F10 (4610 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
• Sensibilidad: Light sensitive
• Índice de refracción: 1.504
• Rotación específica [α]: +100±25°, neat
• Punto de inflamación (°F): 212.0 °F
• Punto de inflamación (°C): 100 °C
• Punto de ebullición (°C): 274° C (lit.)
• Peso molecular: 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