Showing Compound 1-Methoxy-2-methylbenzene (FDB008787)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:15 UTC

Update date

2015-07-20 22:26:12 UTC

Primary ID

FDB008787

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Methoxy-2-methylbenzene

Description

1-Methoxy-2-methylbenzene, also known as O-cresol methyl ether or 2-methoxytoluene, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. 1-Methoxy-2-methylbenzene is a sweet, earthy, and floral tasting compound. Based on a literature review a significant number of articles have been published on 1-Methoxy-2-methylbenzene.

CAS Number

578-58-5

Structure

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

Synonyms

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Synonym	Source
1-Methoxy-2-methyl-benzene	HMDB
1-Methoxy-2-methylbenzene	db_source
2-Methoxytoluene	ChEBI
2-Methylanisole	HMDB
2-Methylmethoxybenzene	ChEBI
Anisole, o-methyl-	biospider
Anisole, O-methyl- (8ci)	HMDB
Anisole, o-methyl- (8CI)	biospider
Benzene, 1-methoxy-2-methyl-	biospider
FEMA 2680	HMDB

Showing 1 to 10 of 30 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.33	ChemAxon
logS	-2.3	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	13.78 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-2-methylbenzene

InChI Identifier

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

InChI Key

DTFKRVXLBCAIOZ-UHFFFAOYSA-N

Isomeric SMILES

COC1=CC=CC=C1C

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

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 171-172°	DFC
Charge	Not Available
Density	d15.5 0.99	DFC
Experimental logP	2.74	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 78.65%; H 8.25%; O 13.10%	DFC
Melting Point	-34.1 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-05i3-9400000000-3b1219b1f5ef72ae8bca	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-6946b8ce60a292dc8ca3	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-9800000000-fb99f44d23178994142f	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-0900000000-fd744e4c067e97da8724	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-4265bf894117634579fe	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-05i3-9400000000-3b1219b1f5ef72ae8bca	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-3900000000-6946b8ce60a292dc8ca3	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-9800000000-fb99f44d23178994142f	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-0900000000-fd744e4c067e97da8724	Spectrum
GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, GC-MS Spectrum	splash10-00di-4900000000-4265bf894117634579fe	Spectrum
Predicted GC-MS	1-Methoxy-2-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-8900000000-ce8e38628d32a77894bf	Spectrum
Predicted GC-MS	1-Methoxy-2-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-0900000000-0a5d5c13f083889e7939	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-3ed00820c4c3515578b4	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-1a895ab17a6174a9e00d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-4ee476ba51259202e568	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-1919bdc2e5c4becade4c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9500000000-8c239a1c17747f15c986	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-99acd0a74fdc923b2838	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-dac065e58f763d164b3a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-d61af5cfe142f2f43e2b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-57f9eb58081de4147666	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-991064198c507fbb4040	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbc-9000000000-19a1e2adfd92bde6df52	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105959

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

33637

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32074

CRC / DFC (Dictionary of Food Compounds) ID

DXH33-E:DXH36-H

EAFUS ID

2249

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

578-58-5

GoodScent ID

rw1032111

SuperScent ID

33637

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

No data available in table

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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
earthy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
flower	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
walnut	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0