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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:26 UTC
Update Date2023-02-21 17:19:14 UTC
HMDB IDHMDB0029757
Secondary Accession Numbers
  • HMDB29757
Metabolite Identification
Common Name4-Hydroxybenzeneacetonitrile
Description4-Hydroxybenzeneacetonitrile, also known as 4-hydroxybenzyl cyanide or 4-hydroxyphenylacetate nitrile, belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group. 4-Hydroxybenzeneacetonitrile has been detected, but not quantified in, several different foods, such as common walnuts (Juglans regia), broad beans (Vicia faba), nectarines (Prunus persica var. nucipersica), jicamas (Pachyrhizus erosus), and yellow wax beans (Phaseolus vulgaris). This could make 4-hydroxybenzeneacetonitrile a potential biomarker for the consumption of these foods. 4-Hydroxybenzeneacetonitrile is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 4-Hydroxybenzeneacetonitrile.
Structure
Thumb
Synonyms
ValueSource
4-Hydroxybenzyl cyanideChEBI
4-HydroxybenzylcyanideChEBI
4-Hydroxyphenylacetic acid nitrileChEBI
4-HydroxyphenylacetonitrileChEBI
4-Hydroxyphenylacetate nitrileGenerator
4-HydroxybenzeneacetonitrileChEBI
(4-Hydroxyphenyl)acetonitrileHMDB
4-(Cyanomethyl)phenolHMDB
P-Hydroxybenzyl cyanideHMDB
P-HydroxyphenylacetonitrileHMDB
PHBCMeSH
4-Hydroxybenzylcyanide, 14C-labeledMeSH
Para-hydroxybenzylcyanideMeSH
Chemical FormulaC8H7NO
Average Molecular Weight133.1473
Monoisotopic Molecular Weight133.052763851
IUPAC Name2-(4-hydroxyphenyl)acetonitrile
Traditional NamePHBC
CAS Registry Number14191-95-8
SMILES
OC1=CC=C(CC#N)C=C1
InChI Identifier
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChI KeyAYKYOOPFBCOXSL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyl cyanides
Direct ParentBenzyl cyanides
Alternative Parents
Substituents
  • Benzyl-cyanide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point72 °CNot Available
Boiling Point329.00 to 330.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility21970 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.591 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000961
KNApSAcK IDC00029532
Chemspider ID24729
KEGG Compound IDC03766
BioCyc IDCPD-1074
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26548
PDB IDNot Available
ChEBI ID16667
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1203751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .