3，4，5-Triacetoxybenzaldehyde - ≥97% , CAS No.71932-18-8

CAS: 71932-18-8 Cat. No.: T697248 PubChem CID: 298125

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C=O

IUPAC Name

(2,3-diacetyloxy-5-formylphenyl) acetate

InChIKey

MLPOXDZQEHKDMW-UHFFFAOYSA-N

INCHI

1S/C13H12O7/c1-7(15)18-11-4-10(6-14)5-12(19-8(2)16)13(11)20-9(3)17/h4-6H,1-3H3

Isomere SMILES

CC(=O)OC1=CC(=CC(=C1OC(=O)C)OC(=O)C)C=O

Alternative CAS-Nummer

71932-18-8

PubChem CID

298125

NSC-Nummer

169986

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Tricarboxylic acids and derivatives Phenoxy compounds Benzoyl derivatives Benzaldehydes Carboxylic acid esters Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Tricarboxylic acid or derivatives - Phenoxy compound - Benzaldehyde - Benzoyl - Aryl-aldehyde - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Aldehyde - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 280.230 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 280.058 Da
• Monoisotopic Mass: 280.058 Da
• Topological Polar Surface Area: 96.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 378.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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