2,2-Dimethyl-3-hydroxypropionic Acid Methyl Ester - ≥98%(GC) , CAS No.14002-80-3

CAS: 14002-80-3 Cat. No.: M138208 Molecular Weight: 132.16 Beilstein Registry Number: 3331 EC Number: 237-805-3

GRADE & PURITY ≥98%(GC)

Synonyms

MFCD00009707 | AI3-28360 | GS-3700 | J-660056 | methyl hydroxylpivalate | 2,2-Dimethyl-3-hydroxypropionic Acid Methyl Ester | methyl 2,2-dimethyl-3-hydroxypropanoate | methyl 2,2-dimethyl-3--hydroxy-propanoate | NSC118167 | DTXSID30161214 | H0906 | Methyl

Storage

Room temperature

Shipped In

Normal

Overview

Kinetics of decomposition of methyl 2,2-dimethyl-3-hydroxypropionate to methyl isobutyrate and formaldehyde in a static system has been investigated.

Specifications

Synonyms

MFCD00009707 | AI3-28360 | GS-3700 | J-660056 | methyl hydroxylpivalate | 2, 2-Dimethyl-3-hydroxypropionic Acid Methyl Ester | methyl 2, 2-dimethyl-3-hydroxypropanoate | methyl 2, 2-dimethyl-3--hydroxy-propanoate | NSC118167 | DTXSID30161214 | H0906 | Methyl

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504755744
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755744
• Canonical Smiles: CC(C)(CO)C(=O)OC
• IUPAC Name: methyl 3-hydroxy-2,2-dimethylpropanoate
• InChIKey: KJRFTNVYOAGTHK-UHFFFAOYSA-N
• INCHI: 1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3
• Isomeric SMILES: CC(C)(CO)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 132.16
• Beilstein: 3331
• Reaxy-Rn: 1752686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752686&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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: Soluble in water
• Refractive Index: 1.43
• Flash Point(°F): 168.8 °F
• Flash Point(°C): 76 °C
• Boil Point(°C): 178 °C
• Melt Point(°C): -16 °C
• Molecular Weight: 132.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 132.079 Da
• Monoisotopic Mass: 132.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 107.000
• 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