ContaminantDB: Hexylresorcinol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (8)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:19:24 UTC

Update Date

2026-03-31 17:56:48 UTC

Accession Number

CHEM003811

Identification

Common Name

Hexylresorcinol

Class

Small Molecule

Description

Hexylresorcinol 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

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,3-Dihydroxy-4-hexylbenzene	HMDB
1,3-Dihydroxy-4-N-hexylbenzene	HMDB
1-(2',4'-Dihydroxyphenyl)hexane	HMDB
1-(2,4-Dihydroxyphenyl)hexane	HMDB
4-(1-Hexyl)resorcinol	HMDB
4-Hexyl-1,3-dihydroxybenzene	HMDB
4-Hexyl-benzenediol	HMDB
4-Hexylbenzene-1,3-diol	HMDB
4-Hexylresorcine	HMDB
4-Hexylresorcinol, 8ci	HMDB
4-N-Hexylresorcinol	HMDB
Adrover	HMDB
Antascarin	HMDB
Ascaricid	HMDB
Ascarinol	HMDB
Ascaryl	HMDB
Caprokol	HMDB
Everfresh	HMDB
Gelovermin	HMDB
Hexylresorcin	HMDB
Hexylresorcinol, ban, usan	HMDB
Hidesol	HMDB
Mycoderm	HMDB
Oxana	HMDB
p-Hexylresorcinol	HMDB
Prensol	HMDB
4 Hexylresorcinol	HMDB
4-Hexylresorcinol	HMDB

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Mass

194.270 g/mol

Monoisotopic Mass

194.131 g/mol

CAS Registry Number

136-77-6

IUPAC Name

4-hexylbenzene-1,3-diol

Traditional Name

oxana

SMILES

CCCCCCC1=C(O)C=C(O)C=C1

InChI Identifier

InChI=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 Key

WFJIVOKAWHGMBH-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	68 - 70 °C
Boiling Point	Not Available
Solubility	0.5 mg/mL at 18 °C

Predicted Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	3.77	ALOGPS
logP	4.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.55	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.07 m³·mol⁻¹	ChemAxon
Polarizability	22.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-0900000000-5e9f9f102fe32a7d43f9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-0900000000-5e9f9f102fe32a7d43f9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-8900000000-4e5e556980dc8bd1d331	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-9063000000-e620b81ff9d94583eec6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-14i6-0900000000-c198964a68f1b56248da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0002-9000000000-d36cf7a7468f9e76e6e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-9a35ebd6833ce2968b47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0072-7900000000-522c1354d3d77b67c31d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-f486405347cf920b4e5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-612668985599fd39beb2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-d7919e3ebc3d7719ce21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kbg-2900000000-2bbd947a73a6eefa38dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-4841661590c59d22ff70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9800000000-d3590da385e2c8d3b0c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9600000000-7757ef22e7b09fee1d6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-c3ede4c1eb6b090e0d1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-137be053bab13327ef16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-5900000000-7818041f3fe4d4d0ea70	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-2900000000-6308ed79d3b6955a1373	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB11254

HMDB ID

HMDB0032567

FooDB ID

FDB010499

Phenol Explorer ID

Not Available

KNApSAcK ID

C00003550

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Hexylresorcinol

Chemspider ID

21106121

ChEBI ID

Not Available

PubChem Compound ID

3610

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

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.

Hexylresorcinol (CHEM003811)

Structure for CHEM003811: Hexylresorcinol