GRADE & PURITY ≥97%

Synonyms

Succinic acid mono benzyl ester | NCGC00175200-01 | 3-(benzyloxycarbonyl)propanoic acid | UNII-R1X1431M4O | BRD-K21365384-001-01-1 | HMS1536A08 | Mono-O-benzylsuccinic acid | NCGC00175200-02 | Bernsteinsaurebenzylester | SR-01000596908 | SUCCINIC ACID, BE

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Succinic acid mono benzyl ester | NCGC00175200-01 | 3-(benzyloxycarbonyl)propanoic acid | UNII-R1X1431M4O | BRD-K21365384-001-01-1 | HMS1536A08 | Mono-O-benzylsuccinic acid | NCGC00175200-02 | Bernsteinsaurebenzylester | SR-01000596908 | SUCCINIC ACID, BE

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC(=O)CCC(=O)O
• IUPAC Name: 4-oxo-4-phenylmethoxybutanoic acid
• InChIKey: UGUBQKZSNQWWEV-UHFFFAOYSA-N
• INCHI: 1S/C11H12O4/c12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)CCC(=O)O
• Molecular Weight: 208.21
• Reaxy-Rn: 2458035
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2458035&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: heat sensitive
• Melt Point(°C): 61℃
• Molecular Weight: 208.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 208.074 Da
• Monoisotopic Mass: 208.074 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 219.000
• 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