Tetradecanedioic acid - ≥98% , CAS No.821-38-5

CAS: 821-38-5 Cat. No.: T113585 Molecular Weight: 258.35 Beilstein Registry Number: 1788202 EC Number: 212-476-9 PubChem CID: 13185

GRADE & PURITY ≥98%

Synonyms

1,12-DICARBOXYDODECANE | 1,12-Dodecanedicarboxylic acid | AS-14872 | Dodecamethylenedicarboxylic acid | tetradecanedioicacid | W-104185 | 1,12-Dodecanedicarboxylate | EN300-123432 | 1,14-Tetradecanedioic acid;Tetradecane-1,14-dioic acid;1,12-Dodecanedicar

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 12-DICARBOXYDODECANE | 1, 12-Dodecanedicarboxylic acid | AS-14872 | Dodecamethylenedicarboxylic acid | tetradecanedioicacid | W-104185 | 1, 12-Dodecanedicarboxylate | EN300-123432 | 1, 14-Tetradecanedioic acid;Tetradecane-1, 14-dioic acid;1, 12-Dodecanedicar

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181805
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181805
• Canonical Smiles: C(CCCCCCC(=O)O)CCCCCC(=O)O
• IUPAC Name: tetradecanedioic acid
• InChIKey: HQHCYKULIHKCEB-UHFFFAOYSA-N
• INCHI: 1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)
• Isomeric SMILES: C(CCCCCCC(=O)O)CCCCCC(=O)O
• WGK Germany: 3
• PubChem CID: 13185
• Molecular Weight: 258.35
• Beilstein: 1788202
• Reaxy-Rn: 1788202

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Long-chain fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• External Descriptors: Dicarboxylic acids

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

• Solubility: Insoluble in water; Degree of Solubility in water: 2 mg/l
• Melt Point(°C): 126-128°C
• Molecular Weight: 258.350 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 13
• Exact Mass: 258.183 Da
• Monoisotopic Mass: 258.183 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 202.000
• 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

References

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