ContaminantDB: 3,4-Dimethylphenol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:18:08 UTC

Update Date

2026-03-26 20:47:13 UTC

Accession Number

CHEM003782

Identification

Common Name

3,4-Dimethylphenol

Class

Small Molecule

Description

3,4-Dimethylphenol is found in coffee and coffee products. 3,4-Dimethylphenol is present in coffee. 3,4-Dimethylphenol is a flavouring ingredient. 3,4-Dimethylphenol belongs to the family of Meta Cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and an hydroxyl group at ring positions 1 and 3, respectively.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
Sludge Chemicals
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Flavouring Agent
Food Toxin
Household Toxin
Metabolite
Natural Compound
Organic Compound
Plant Toxin

Chemical Structure

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

Synonyms

Value	Source
1,2-Dimethyl-4-hydroxybenzene	ChEBI
1,3,4-Xylenol	ChEBI
3,4-DMP	ChEBI
4,5-Dimethylphenol	ChEBI
4-Hydroxy-1,2-dimethylbenzene	ChEBI
1,2,4-Xylenol	HMDB
1-Hydroxy-3, 4-dimethylbenzene	HMDB
1-Hydroxy-3,4-dimethylbenzene	HMDB
3, 4-Xylenol	HMDB
3,4-Dimethyl phenol	HMDB
3,4-Dimethyl-phenol	HMDB
3,4-Xylenol	HMDB
3,4-Xylenol, 8ci	HMDB
4-Hydroxy-O-xylene	HMDB
Asym-O-xylenol	HMDB
FEMA 3596	HMDB
3,4-Dimethylphenol, potassium salt	HMDB
3,4-Dimethylphenol, sodium salt	HMDB
3,4-Dimethylphenol	MeSH

Chemical Formula

C₈H₁₀O

Average Molecular Mass

122.164 g/mol

Monoisotopic Mass

122.073 g/mol

CAS Registry Number

95-65-8

IUPAC Name

3,4-dimethylphenol

Traditional Name

3,4-dimethylphenol

SMILES

CC1=CC=C(O)C=C1C

InChI Identifier

InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

InChI Key

YCOXTKKNXUZSKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as para cresols. Para cresols are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

O-xylene
Xylene
P-cresol
M-cresol
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

phenols (CHEBI:39839 )
a phenol (CPD-10888 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular
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	62 - 64°C
Boiling Point	Not Available
Solubility	4.76 mg/mL at 25°C

Predicted Properties

Property	Value	Source
Water Solubility	5.45 g/L	ALOGPS
logP	2.41	ALOGPS
logP	2.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.47	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.12 m³·mol⁻¹	ChemAxon
Polarizability	13.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-4900000000-fb3dd3acd7e4d6949270	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0avi-5900000000-effbac24fad4c27cf9b6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-5900000000-208c80e9751e0ba311c2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-7900000000-7e46063c7d13680bf6ac	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-4900000000-fb3dd3acd7e4d6949270	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0avi-5900000000-effbac24fad4c27cf9b6	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-5900000000-208c80e9751e0ba311c2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fr-7900000000-7e46063c7d13680bf6ac	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-32a69f225ef7c70dfce6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00fu-8900000000-ed6ce607126822938774	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-abc71f850acbf3735f8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-5304f4b7823411c093d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zi0-9200000000-52e5b599c648a30fd4eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-699b6f0392371e5d477d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-4fefc20e9390edcf67f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9700000000-1865323e874124d48f6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-1768f5d100e7d6ac0dd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-7900000000-df1c1a05ac515e234f9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-9000000000-da9f623210616a04673e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-99acd0a74fdc923b2838	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-4900000000-a8ed7fe514ae00e18111	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdo-9300000000-f2849129145ecb9433bf	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-05fr-4900000000-7a4e8e3b435984a892f6	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

3,4-Dimethylphenol is found in coffee and coffee products.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB04052

HMDB ID

HMDB0032151

FooDB ID

FDB008879

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Jakob Oren, Michael Zviely, Joshua Hermolin, “Process for the preparation of 2,3-dimethylphenol and of 3,4-dimethylphenol.” U.S. Patent US5118877, issued January, 1990.

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11217037

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

3,4-Dimethylphenol (CHEM003782)

Structure for CHEM003782: 3,4-Dimethylphenol