Methyl (S)-(+)-3-hydroxybutyrate - ≥98%(GC) , CAS No.53562-86-0

CAS: 53562-86-0 Cat. No.: H124101 Molecular Weight: 118.13 Beilstein Registry Number: 1720853 EC Number: 258-628-8

GRADE & PURITY ≥98%(GC)

Synonyms

(3S)-3-HYDROXYBUTANOIC ACID METHYL ESTER | (s)-methyl 3-hydroxybutyrate | (S)-3-HYDROXYBUTANOIC ACID METHYL ESTER | (+)-(3S)-3-Hydroxybutanoic acid methyl ester | UNII-G10281A5AH | AS-13349 | (S)-3-Hydroxy-n-butyric Acid methyl Ester | AS-47623 | Methyl (

Storage

Room temperature

Shipped In

Normal

Overview

Optically active starting material

Specifications

Synonyms

(3S)-3-HYDROXYBUTANOIC ACID METHYL ESTER | (s)-methyl 3-hydroxybutyrate | (S)-3-HYDROXYBUTANOIC ACID METHYL ESTER | (+)-(3S)-3-Hydroxybutanoic acid methyl ester | UNII-G10281A5AH | AS-13349 | (S)-3-Hydroxy-n-butyric Acid methyl Ester | AS-47623 | Methyl (

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488195902
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195902
• Canonical Smiles: CC(CC(=O)OC)O
• IUPAC Name: methyl (3S)-3-hydroxybutanoate
• InChIKey: LDLDJEAVRNAEBW-BYPYZUCNSA-N
• INCHI: 1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
• Isomeric SMILES: C[C@@H](CC(=O)OC)O
• WGK Germany: 3
• Molecular Weight: 118.13
• Beilstein: 1720853
• Reaxy-Rn: 1720852
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1720852&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: Fatty acid methyl esters Methyl esters Secondary alcohols Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Fatty acid ester - Fatty acid methyl ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organooxygen compound - 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: Solubility in water: Completely miscible
• Refractive Index: 1.422
• Specific Rotation[α]: +23.0°
• Flash Point(°F): 163.4 °F
• Flash Point(°C): 73°C(Lit.)
• Boil Point(°C): 76°C/21mmHg
• Molecular Weight: 118.130 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 118.063 Da
• Monoisotopic Mass: 118.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 79.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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