Deoxydehydrochorismic acid - ≥95% , CAS No.16929-37-6

CAS: 16929-37-6 Cat. No.: D463944 Formula: C₁₀H₈O₅ Molecular Weight: 208.17

GRADE & PURITY ≥95%

Synonyms

RDH | MEGxm0_000050 | ACon1_000626 | C20772 | Q27146651 | AKOS040735593 | BRD-K94692633-001-01-9 | 3-[(1-Carboxyvinyl)oxy]benzoic acid | 3-[(1-Carboxyethenyl)oxy]benzoic acid | CHEBI:77107 | Deoxydehydrochorismic acid, >=95% (LC/MS-UV) | DTXSID30635905 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Description

Natural product derived from fungal source.}

Specifications

Synonyms

RDH | MEGxm0_000050 | ACon1_000626 | C20772 | Q27146651 | AKOS040735593 | BRD-K94692633-001-01-9 | 3-[(1-Carboxyvinyl)oxy]benzoic acid | 3-[(1-Carboxyethenyl)oxy]benzoic acid | CHEBI:77107 | Deoxydehydrochorismic acid, >=95% (LC/MS-UV) | DTXSID30635905 |

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504769729
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769729
• Canonical Smiles: C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O
• IUPAC Name: 3-(1-carboxyethenoxy)benzoic acid
• InChIKey: HGVAHYJMDVROLE-UHFFFAOYSA-N
• INCHI: 1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)
• Isomeric SMILES: C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O
• Molecular Weight: 208.17
• Reaxy-Rn: 2373061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2373061&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Benzoic acids Phenoxy compounds Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Dicarboxylic acid or derivatives - 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 phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• External Descriptors: aromatic ether - dicarboxylic acid - benzoic acids - enol ether

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: DMSO: 1mg/mL
• x_flash_point_drop_fahrenheit: Not applicable
• x_flash_point_drop_centigrade: Not applicable
• Molecular Weight: 208.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 208.037 Da
• Monoisotopic Mass: 208.037 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 284.000
• 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