Showing Compound 2,4,6-Trimethylphenol (FDB010421)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:07 UTC

Update date

2018-05-28 23:27:57 UTC

Primary ID

FDB010421

Secondary Accession Numbers

FDB006937

Chemical Information

FooDB Name

2,4,6-Trimethylphenol

Description

2,4,6-Trimethylphenol 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. 2,4,6-Trimethylphenol is a mild and phenolic tasting compound. Based on a literature review a significant number of articles have been published on 2,4,6-Trimethylphenol.

CAS Number

527-60-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,3,5-Trimethylphenol	HMDB
1-Hydroxy-2,4,6-trimethylbenzene	HMDB
2,4, 6-Trimethylphenol	HMDB
2,4,6-Trimethyl-phenol	HMDB
2,4,6-Trimethylofenol	HMDB
2,4,6-Trimetylofenol	HMDB
2-Hydroxy-1,3,5-trimethyl-benzene	HMDB
2-Hydroxymesitylene	HMDB
246-Trimethyl-phenol	ChEMBL, HMDB
246-Trimethylphenol	ChEMBL, HMDB

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.97 g/L	ALOGPS
logP	2.72	ALOGPS
logP	3.21	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	11.07	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	43.16 m³·mol⁻¹	ChemAxon
Polarizability	16.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H12O

IUPAC name

2,4,6-trimethylphenol

InChI Identifier

InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3

InChI Key

BPRYUXCVCCNUFE-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(C)=C(O)C(C)=C1

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

Classification

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

P-cresol
O-cresol
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	2.73	SANGSTER (1993)
Experimental pKa	10.9
Experimental Water Solubility	1.2 mg/mL at 25 oC	CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	73 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Mesity alcohol, non-derivatized, GC-MS Spectrum	splash10-0079-2900000000-96d1b2eeedae4adc640d	Spectrum
GC-MS	Mesity alcohol, non-derivatized, GC-MS Spectrum	splash10-0079-2900000000-96d1b2eeedae4adc640d	Spectrum
Predicted GC-MS	Mesity alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-1900000000-9fd27842b0a4a1475274	Spectrum
Predicted GC-MS	Mesity alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-059f-5910000000-2aec95a3096e870c6038	Spectrum
Predicted GC-MS	Mesity alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Mesity alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-72093199016add63b849	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-9848ab98823f9fcd4045	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-9500000000-25827873c1f6da0766cb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-778323f3118b30fc4b93	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-bc4e69bccb38d1b7ac51	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-5900000000-be2de5c5660d4ed4b576	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-9700000000-a4696d84f76264ebd8a5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-c195f03247d70f942ba6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0670-8900000000-67f05b7b27768b2c2e1c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01di-9200000000-8c4e16d62bdc2c9a32c1	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10248

ChEMBL ID

CHEMBL108930

KEGG Compound ID

Not Available

Pubchem Compound ID

10698

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32544

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3766

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1163091

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference