2,2-Dimethylglutaric acid - ≥98% , CAS No.681-57-2

CAS: 681-57-2 Cat. No.: D102790 分子式: C₇H₁₂O₄ 分子量: 160.17 Beilstein Registry Number: 1768500 EC番号: 211-655-9

GRADE & PURITY ≥98%

Synonyms

BTUDGPVTCYNYLK-UHFFFAOYSA- | DTXCID501585 | MFCD00004197 | 2.2-dimethyl-glutaric acid | A9090 | FT-0609272 | D1786 | InChI=1/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11) | NCGC00248674-01 | NSC 61979 | glutaric acid, 2,2-dimethyl- | AMY4

Storage

Room temperature

Shipped In

Normal

概要

The vapour pressures of 2,2-dmethylglutaric acid at different temperatures was studied using Knudsen mass-loss effusion technique

Specifications

同義語

BTUDGPVTCYNYLK-UHFFFAOYSA- | DTXCID501585 | MFCD00004197 | 2.2-dimethyl-glutaric acid | A9090 | FT-0609272 | D1786 | InChI=1/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11) | NCGC00248674-01 | NSC 61979 | glutaric acid, 2,2-dimethyl- | AMY4

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

504752381

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504752381

カノニカル・スマイル

CC(C)(CCC(=O)O)C(=O)O

IUPAC Name

2,2-dimethylpentanedioic acid

InChIKey

BTUDGPVTCYNYLK-UHFFFAOYSA-N

INCHI

1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)

異性体SMILES

CC(C)(CCC(=O)O)C(=O)O

WGKドイツ

3

分子量

160.17

Beilstein

1768500

Reaxy-Rn

1768501

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1768501&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched 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
• 説明: This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• External Descriptors: alpha,omega-dicarboxylic acid

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

• 溶解度: It hydrolyzes with water.
• 感度: Hygroscopic
• 沸点（°C）: 200 °C/2 mmHg
• 融点（°C）: 82-86°C
• 分子量: 160.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 11
• 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