(−)-Methyl (R)-3-hydroxyvalerate - ≥98%(GC) , CAS No.60793-22-8

CAS: 60793-22-8 Cat. No.: M465384 Molecular Weight: 132.16

GRADE & PURITY ≥98%(GC)

Synonyms

XHFXKKFVUDJSPJ-RXMQYKEDSA-N | (R)-methyl 3-hydroxypentanoate | (-)-Methyl (R)-3-hydroxyvalerate | AKOS015842056 | EN300-1847379 | Pentanoic acid,3-hydroxy-,methyl ester,(3R)- | (-)-Methyl (R)-3-hydroxyvalerate, >=98.0% (sum of enantiomers, GC) | METHYL (3

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Specifications

Synonyms

XHFXKKFVUDJSPJ-RXMQYKEDSA-N | (R)-methyl 3-hydroxypentanoate | (-)-Methyl (R)-3-hydroxyvalerate | AKOS015842056 | EN300-1847379 | Pentanoic acid, 3-hydroxy-, methyl ester, (3R)- | (-)-Methyl (R)-3-hydroxyvalerate, >=98.0% (sum of enantiomers, GC) | METHYL (3

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Note

Chiral building block for EPC syntheses; selective anti-alkylation of its dianion; OH protection and reduction of ester group to aldehyde or alcohol functions; stereoselective preparation of a dioxanone with pivalaldehyde

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488197746
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197746
• Canonical Smiles: CCC(CC(=O)OC)O
• IUPAC Name: methyl (3R)-3-hydroxypentanoate
• InChIKey: XHFXKKFVUDJSPJ-RXMQYKEDSA-N
• INCHI: 1S/C6H12O3/c1-3-5(7)4-6(8)9-2/h5,7H,3-4H2,1-2H3/t5-/m1/s1
• Isomeric SMILES: CC[C@H](CC(=O)OC)O
• WGK Germany: 3
• Molecular Weight: 132.16
• Reaxy-Rn: 1924391
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1924391&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

• Sensitivity: Moisture sensitive;heat sensitive
• Refractive Index: n20/D 1.427
• Flash Point(°F): 168.8 °F
• Flash Point(°C): 76 °C
• Boil Point(°C): 68-70 °C/5 mmHg (lit.)
• Molecular Weight: 132.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• 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: 90.300
• 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