alpha-Vetivone , CAS No.15764-04-2

CAS: 15764-04-2 Cat. No.: A1246033 EG-Nummer: 239-855-1 PubChem CID: 442405

Storage

Room temperature

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CC1CC(=O)C=C2C1(CC(=C(C)C)CC2)C
• IUPAC Name: (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one
• InChIKey: NIIPDXITZPFFTE-ABAIWWIYSA-N
• INCHI: 1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11H,5-7,9H2,1-4H3/t11-,15+/m1/s1
• Isomere SMILES: C[C@@H]1CC(=O)C=C2[C@]1(CC(=C(C)C)CC2)C
• Alternative CAS-Nummer: 15764-04-2
• PubChem CID: 442405

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• Alternative Parents: Cyclohexenones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Eremophilane sesquiterpenoid - Cyclohexenone - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Beschreibung: 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: Sesquiterpenoids (C15)

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 218.330 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 218.167 Da
• Monoisotopic Mass: 218.167 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Häufig gestellte Fragen

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This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 15764-04-2. InChIKey NIIPDXITZPFFTE-ABAIWWIYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.