Showing Compound 3-Ethyl-5-methylphenol (FDB018471)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:44 UTC

Update date

2019-11-26 03:16:12 UTC

Primary ID

FDB018471

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Ethyl-5-methylphenol

Description

3-Ethyl-5-methylphenol belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. 3-Ethyl-5-methylphenol has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 3-ethyl-5-methylphenol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Ethyl-5-methylphenol.

CAS Number

698-71-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
1-Hydroxy-3-methyl-5-ethylbenzene	HMDB
3-Ethyl-5-methyl-phenol	HMDB
3-Methyl-5-ethylphenol	HMDB
5-Ethyl-m-cresol	HMDB
5-Ethyl-m-cresol, 8ci	HMDB
5-Ethyl-m-cresol, 8CI	db_source
m-Cresol, 5-ethyl-	biospider
m-Cresol, 5-ethyl- (8ci)	HMDB
m-Cresol, 5-ethyl- (8CI)	biospider
Phenol, 3-ethyl-5-methyl-	biospider

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.82 g/L	ALOGPS
logP	2.91	ALOGPS
logP	3.14	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-5.5	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	1	ChemAxon
Refractivity	42.72 m³·mol⁻¹	ChemAxon
Polarizability	15.98 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

3-ethyl-5-methylphenol

InChI Identifier

InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3

InChI Key

XTCHLXABLZQNNN-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC(O)=CC(C)=C1

Average Molecular Weight

136.191

Monoisotopic Molecular Weight

136.088815006

Classification

Description

Belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant:

Poaceae

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp20 130°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	10.1
Experimental Water Solubility	2.32 mg/mL at 25 oC	BEILSTEIN
Isoelectric point	Not Available
Mass Composition	C 79.37%; H 8.88%; O 11.75%	DFC
Melting Point	Mp 54° (50-51°)	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Ethyl-5-methylphenol, non-derivatized, GC-MS Spectrum	splash10-00dr-7900000000-80e62eab57b0f556d76d	Spectrum
GC-MS	3-Ethyl-5-methylphenol, non-derivatized, GC-MS Spectrum	splash10-00dr-7900000000-80e62eab57b0f556d76d	Spectrum
Predicted GC-MS	3-Ethyl-5-methylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dr-2900000000-4a41a8b4f8db4c19ad9c	Spectrum
Predicted GC-MS	3-Ethyl-5-methylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-5900000000-35a11937235306d87ad3	Spectrum
Predicted GC-MS	3-Ethyl-5-methylphenol, 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-0900000000-87c04c76e1a0ddad3723	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3900000000-e9df6a7a926a18dca784	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9200000000-abe61868b33061d2064b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-cfcd2b5864d2130041b3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-4b210e2625f05c5628c7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9800000000-3f569e16302635182ede	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-3d153ee27562ca42735c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-9412b4e044a15d2566fb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-b51c7053f079fbcd8175	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1900000000-8796ca63974eb7891302	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mo-9500000000-ebf4633de1b16e252374	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ou-9000000000-079babaf2e1226b8b248	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

12250

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12775

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38985

CRC / DFC (Dictionary of Food Compounds) ID

LKZ70-W:LKZ70-W

EAFUS ID

Not Available

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

Not Available

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

Show entries

Search:

Food	Content Range	Average	Reference

Breakfast cereal	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 1 of 1 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3-Ethyl-5-methylphenol (FDB018471)

Structure for FDB018471 (3-Ethyl-5-methylphenol)