Isolongifolone - ≥80%, mixture , CAS No.23787-90-8

CAS: 23787-90-8 Cat. No.: I731206 分子式: C₁₅H₂₄O 分子量: 220.35 EC番号: 245-890-3

GRADE & PURITY ≥80%, mixture

Storage

Room temperature

Specifications

仕様と純度

≥80%, mixture

保管条件

Room temperature

純度

≥80%

名前と識別子

• カノニカル・スマイル: CC1(CCC(=O)C2C13CCC(C3)C2(C)C)C
• IUPAC Name: 2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalen-10-one
• InChIKey: VCOCESNMLNDPLX-UHFFFAOYSA-N
• INCHI: 1S/C15H24O/c1-13(2)7-6-11(16)12-14(3,4)10-5-8-15(12,13)9-10/h10,12H,5-9H2,1-4H3
• 異性体SMILES: CC1(CCC(=O)C2C13CCC(C3)C2(C)C)C
• 代替CAS番号: 23787-90-8,29461-14-1
• 分子量: 220.35
• Reaxy-Rn: 2329459
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2329459&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Monoterpenoids
• Alternative Parents: Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Norbornane monoterpenoid - Monoterpenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as monoterpenoids. These are compounds containing a chain of two isoprene units.
• External Descriptors: Not available

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

化学的性質と物理的性質

• 沸点（°C）: 286.8 °C at 760 mmHg
• 分子量: 220.350 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 220.183 Da
• Monoisotopic Mass: 220.183 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 352.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1