AFCDB: 1-Methoxy-4-methylbenzene (FDB008791)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:15 UTC

Update date

2019-11-26 03:03:13 UTC

Primary ID

FDB008791

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Methoxy-4-methylbenzene

Description

1-Methoxy-4-methylbenzene, also known as p-methyl anisole or 4-methoxytoluene, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-4-methylbenzene is a camphoraceous, cedar, and cresol tasting compound. 1-Methoxy-4-methylbenzene has been detected, but not quantified in, a few different foods, such as garden tomatoes (Solanum lycopersicum), herbs and spices, and milk and milk products. This could make 1-methoxy-4-methylbenzene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-Methoxy-4-methylbenzene.

CAS Number

104-93-8

Structure

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

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.55 g/L	ALOGPS
logP	2.63	ALOGPS
logP	2.33	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.56 m³·mol⁻¹	ChemAxon
Polarizability	13.96 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

C8H10O

IUPAC name

1-methoxy-4-methylbenzene

InChI Identifier

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

InChI Key

CHLICZRVGGXEOD-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=C(C)C=C1

Average Molecular Weight

122.1644

Monoisotopic Molecular Weight

122.073164942

Classification

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Toluene
Alkyl aryl ether
Monocyclic benzene moiety
Ether
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

Biofluid and excreta:

Feces

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 78.65%; H 8.25%; O 13.10%	DFC
Melting Point	-32 oC
Boiling Point	Bp 175-176°	DFC
Experimental Water Solubility	Not Available
Experimental logP	2.66	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00di-6900000000-55ea06f3dfae9a464cc5	2015-03-01	View Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00b9-9200000000-ee4dedd83fa13835a843	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-004i-9100000000-de0304fdf5603ff649b8	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-7900000000-7f556bdac6b787d60bd9	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00fr-9500000000-6cd98b3f34e125094a60	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00fr-9700000000-8de5209fd4895b0fcbba	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00fr-9700000000-abff1f2d64d82ac5a330	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-0900000000-089b2e084b287da51168	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-535daa03648438d6866f	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00fr-9800000000-7bf81d1ff4cffad22e15	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00b9-9200000000-ee4dedd83fa13835a843	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-004i-9100000000-de0304fdf5603ff649b8	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-7900000000-7f556bdac6b787d60bd9	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00fr-9500000000-6cd98b3f34e125094a60	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00fr-9700000000-8de5209fd4895b0fcbba	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00fr-9700000000-abff1f2d64d82ac5a330	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-0900000000-089b2e084b287da51168	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-535daa03648438d6866f	Spectrum
GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00fr-9800000000-7bf81d1ff4cffad22e15	Spectrum
Predicted GC-MS	1-Methoxy-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05i0-8900000000-1132eb728b6beaeddba5	Spectrum
Predicted GC-MS	1-Methoxy-4-methylbenzene, 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	splash10-00di-0900000000-bc3dbc6db18d4c52470c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-4dbdc2091fa6469314a8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kvo-9200000000-7d3c7e825566739b4588	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-471f4be6c6e4c3495885	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-4b2cfd5a48f235331453	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9700000000-0dfbfb93dfe6b9b27fee	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-930335b847d4ca78fb85	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r7-9200000000-7b275c3dac41beb82f1c	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbc-9000000000-3c0bdb5bbd38b209b0bb	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-99acd0a74fdc923b2838	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dl-5900000000-7955bdb884812b8fa0e3	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-47a5c3c3a0d00b85f424	2021-09-25	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

13865438

ChEMBL ID

CHEMBL154155

KEGG Compound ID

Not Available

Pubchem Compound ID

7731

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32076

CRC / DFC (Dictionary of Food Compounds) ID

DXH45-J:DXH48-M

EAFUS ID

2248

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

rw1003931

SuperScent ID

7731

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
cedar	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
camphoraceous	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
naphthyl	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cresol	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ylang	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

1-Methoxy-4-methylbenzene (FDB008791)

Structure for FDB008791 (1-Methoxy-4-methylbenzene)