2,2-Bis(hydroxymethyl)butyric acid（DMBA） - ≥98% , CAS No.10097-02-6

CAS: 10097-02-6 Cat. No.: B115196 Molecular Weight: 148.16 EC Number: 424-090-1

GRADE & PURITY ≥98%

Synonyms

2,2-bis-(Hydroxymethyl)-n-buty | JVYDLYGCSIHCMR-UHFFFAOYSA-N | 2,2-bis(hydroxymethyl)-n-butyric acid | EC 424-090-1 | D71068 | AM90355 | A800306 | dimethylolbutanoic acid | DTXSID8064939 | 2,2'-Bis(hydroxymethyl)butyric acid | 2,2-Bis(hydroxymethyl)butyri

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 2-bis-(Hydroxymethyl)-n-buty | JVYDLYGCSIHCMR-UHFFFAOYSA-N | 2, 2-bis(hydroxymethyl)-n-butyric acid | EC 424-090-1 | D71068 | AM90355 | A800306 | dimethylolbutanoic acid | DTXSID8064939 | 2, 2'-Bis(hydroxymethyl)butyric acid | 2, 2-Bis(hydroxymethyl)butyri

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194353
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194353
• Canonical Smiles: CCC(CO)(CO)C(=O)O
• IUPAC Name: 2,2-bis(hydroxymethyl)butanoic acid
• InChIKey: JVYDLYGCSIHCMR-UHFFFAOYSA-N
• INCHI: 1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
• Isomeric SMILES: CCC(CO)(CO)C(=O)O
• WGK Germany: 1
• Molecular Weight: 148.16
• Reaxy-Rn: 1905583
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905583&ln=

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: Hydroxy fatty acids
• Alternative Parents: Branched fatty acids Beta hydroxy acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydroxy fatty acid - Branched fatty acid - Beta-hydroxy acid - Hydroxy acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl 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

Chemical and Physical Properties

• Solubility: Solubility in Methanol very faint turbidity
• Melt Point(°C): 109-112°C
• Molecular Weight: 148.160 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 148.074 Da
• Monoisotopic Mass: 148.074 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 117.000
• 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

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