Ascorbyl laurate - ≥97% , CAS No.16690-40-7

CAS: 16690-40-7 Cat. No.: A1249725 PubChem CID: 54702628

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCC(=O)OCC(C1C(=C(C(=O)O1)O)O)O
• IUPAC Name: [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanoate
• InChIKey: DWKSHXDVQRZSII-SUMWQHHRSA-N
• INCHI: 1S/C18H30O7/c1-2-3-4-5-6-7-8-9-10-11-14(20)24-12-13(19)17-15(21)16(22)18(23)25-17/h13,17,19,21-22H,2-12H2,1H3/t13-,17+/m0/s1
• Isomeric SMILES: CCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O
• Alternate CAS: 16690-40-7
• PubChem CID: 54702628
• MeSH Entry Terms: ascorbyl monolaurate

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Butenolides Vinylogous acids Enoate esters Secondary alcohols Lactones Enediols Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Fatty acid ester - 2-furanone - Dicarboxylic acid or derivatives - Dihydrofuran - Enoate ester - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Enediol - Lactone - Secondary alcohol - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• 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

Chemical and Physical Properties

• Molecular Weight: 358.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 14
• Exact Mass: 358.199 Da
• Monoisotopic Mass: 358.199 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 458.000
• 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