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Record Information
Version1.0
Creation Date2014-09-11 05:19:24 UTC
Update Date2016-10-28 10:02:37 UTC
Accession NumberCHEM003811
Identification
Common NameHexylresorcinol
ClassSmall Molecule
DescriptionHexylresorcinol is a food additive for prevention of enzymic browning in shrimp and fruits Hexylresorcinol belongs to the family of Resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydrocyl groups at positions 1 and 3.
Contaminant Sources
  • Cosmetic Chemicals
  • FooDB Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Additive
  • Food Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
1,3-Dihydroxy-4-hexylbenzeneHMDB
1,3-Dihydroxy-4-N-hexylbenzeneHMDB
1-(2',4'-Dihydroxyphenyl)hexaneHMDB
1-(2,4-Dihydroxyphenyl)hexaneHMDB
4-(1-Hexyl)resorcinolHMDB
4-Hexyl-1,3-dihydroxybenzeneHMDB
4-Hexyl-benzenediolHMDB
4-Hexylbenzene-1,3-diolHMDB
4-HexylresorcineHMDB
4-Hexylresorcinol, 8ciHMDB
4-N-HexylresorcinolHMDB
AdroverHMDB
AntascarinHMDB
AscaricidHMDB
AscarinolHMDB
AscarylHMDB
CaprokolHMDB
EverfreshHMDB
GeloverminHMDB
HexylresorcinHMDB
Hexylresorcinol, ban, usanHMDB
HidesolHMDB
MycodermHMDB
OxanaHMDB
p-HexylresorcinolHMDB
PrensolHMDB
4 HexylresorcinolMeSH
4-HexylresorcinolMeSH
Chemical FormulaC12H18O2
Average Molecular Mass194.270 g/mol
Monoisotopic Mass194.131 g/mol
CAS Registry Number136-77-6
IUPAC Name4-hexylbenzene-1,3-diol
Traditional Nameoxana
SMILESCCCCCCC1=C(O)C=C(O)C=C1
InChI IdentifierInChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChI KeyWFJIVOKAWHGMBH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentResorcinols
Alternative Parents
Substituents
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point68 - 70 °C
Boiling PointNot Available
Solubility0.5 mg/mL at 18 °C
Predicted Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP3.77ALOGPS
logP4.1ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.55ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.07 m³·mol⁻¹ChemAxon
Polarizability22.98 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-00fr-8900000000-4e5e556980dc8bd1d331View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00di-0900000000-5e9f9f102fe32a7d43f9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS)splash10-00di-9063000000-e620b81ff9d94583eec6View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-00di-0900000000-5e9f9f102fe32a7d43f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-9a35ebd6833ce2968b47View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0072-7900000000-522c1354d3d77b67c31dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-f486405347cf920b4e5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-612668985599fd39beb2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-d7919e3ebc3d7719ce21View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kbg-2900000000-2bbd947a73a6eefa38ddView in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-2900000000-6308ed79d3b6955a1373View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB11254
HMDB IDHMDB0032567
FooDB IDFDB010499
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexylresorcinol
Chemspider ID21106121
ChEBI IDNot Available
PubChem Compound ID3610
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.