3,6,9-Trioxaundecanedioic acid - technical grade, ≥70% , CAS No.13887-98-4

CAS: 13887-98-4 Cat. No.: T113973 Molecular Weight: 222.19 Beilstein Registry Number: 1962084 EC Number: 237-655-9 PubChem CID: 83793

GRADE & PURITY Technical grade, ≥70%

Synonyms

(2-[2-(Carboxymethoxy)ethoxy]ethoxy)acetic acid # | AS-67981 | HY-W067705 | [2-(2-carboxymethoxyethoxy)ethoxy]acetic acid | 2-{2-[2-(carboxymethoxy)ethoxy]ethoxy}acetic acid | EINECS 237-655-9 | UNII-63VXM1976A | 3,6,9-Trioxaundecanedioic acid, technical,

Storage

Room temperature

Shipped In

Normal

Application

227,228,229

Specifications

Synonyms

(2-[2-(Carboxymethoxy)ethoxy]ethoxy)acetic acid # | AS-67981 | HY-W067705 | [2-(2-carboxymethoxyethoxy)ethoxy]acetic acid | 2-{2-[2-(carboxymethoxy)ethoxy]ethoxy}acetic acid | EINECS 237-655-9 | UNII-63VXM1976A | 3, 6, 9-Trioxaundecanedioic acid, technical,

Specifications & Purity

technical grade, ≥70%

Storage

Room temperature

Shipped In

Normal

Grade

Technical grade

Purity

≥70%

Names and Identifiers

• Pubchem Sid: 488186212
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186212
• Canonical Smiles: C(COCC(=O)O)OCCOCC(=O)O
• IUPAC Name: 2-[2-[2-(carboxymethoxy)ethoxy]ethoxy]acetic acid
• InChIKey: HJZZQNLKBWJYPD-UHFFFAOYSA-N
• INCHI: 1S/C8H14O7/c9-7(10)5-14-3-1-13-2-4-15-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
• Isomeric SMILES: C(COCC(=O)O)OCCOCC(=O)O
• WGK Germany: 1
• PubChem CID: 83793
• Molecular Weight: 222.19
• Beilstein: 1962084

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

• Refractive Index: 1.47
• Molecular Weight: 222.190 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 222.074 Da
• Monoisotopic Mass: 222.074 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 171.000
• 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