Dehydro-delta-tocopherol - ≥95% , CAS No.802909-72-4

CAS: 802909-72-4 Cat. No.: D935321 PubChem CID: 15839186

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC1=CC(=CC2=C1OC(C=C2)(C)CCCC(C)CCCC(C)CCCC(C)C)O
• IUPAC Name: 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)chromen-6-ol
• InChIKey: FEGYJQTVMVOWKC-UHFFFAOYSA-N
• INCHI: 1S/C27H44O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h15,17-22,28H,7-14,16H2,1-6H3
• 異性体SMILES: CC1=CC(=CC2=C1OC(C=C2)(C)CCCC(C)CCCC(C)CCCC(C)C)O
• PubChem CID: 15839186

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Quinone and hydroquinone lipids
        • Level5 Vitamin E compounds
          • Level6 Tocopherols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Quinone and hydroquinone lipids
• Intermediate Tree Nodes: Vitamin E compounds
• Direct Parent: Tocopherols
• Alternative Parents: Diterpenoids 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tocopherol - Diterpenoid - 1-benzopyran - Benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as tocopherols. These are vitamin E derivatives containing a saturated trimethyltridecyl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocotrienols that contain an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain.
• 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

• 分子量: 400.600 g/mol
• XLogP3: 9.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 400.334 Da
• Monoisotopic Mass: 400.334 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 485.000
• 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