Record Information
Version1.0
Creation date2018-05-02 11:47:29 UTC
Update date2018-05-04 14:26:41 UTC
FoodComEx IDPC001159
FoodDB RecordFDB000848
Chemical Information
Name3,5-Dihydroxybenzoic acid
DescriptionConstituent of Arachis hypogaea (peanuts) and Cicer arietinum (chickpea). 3,5-Dihydroxybenzoic acid is found in many foods, some of which are peanut, pulses, nuts, and beer.
CAS Number99-10-5
Structure
Thumb
Synonyms
SynonymSource
α-Resorcylic acidbiospider
3,5-Dihydroxy-benzoic acidbiospider
3,5-Dihydroxybenzoatebiospider
3,5-Dihydroxybenzoic acidbiospider
3,5-Dihydroxybenzoic acid (acd/name 4.0)HMDB
5-Carboxyresorcinolbiospider
a-ResorcylateGenerator
a-Resorcylic acidGenerator
a-Resorcylic acid, 8CIdb_source
alpha-ResorcylateGenerator
alpha-Resorcylic acidbiospider
BenzoateHMDB
Benzoic acidHMDB
Resorcinol-5-carboxylic aciddb_source
α-resorcylateGenerator
α-resorcylic acidGenerator
Chemical FormulaC7H6O4
IUPAC name3,5-dihydroxybenzoic acid
InChI IdentifierInChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
InChI KeyUYEMGAFJOZZIFP-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1=CC(O)=CC(O)=C1
Average Molecular Weight154.121
Monoisotopic Molecular Weight154.026608673
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHydroxybenzoic acid derivatives
Alternative Parents
Substituents
  • Hydroxybenzoic acid
  • Benzoic acid
  • Resorcinol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP0.86HANSCH,C ET AL. (1995)
Experimental Water SolubilityNot Available
Melting PointMp 232-233° (anhyd.)DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage ConditionsRT
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
AKSci D773
AKSci J10774
AKSci J93746
MetaSci HMDB0013677
Sigma-Aldrich HMDB0013677
Toronto Research Chemicals D451700