Showing Compound Thymol methyl ether (FDB014797)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:28 UTC

Update date

2019-11-26 03:10:46 UTC

Primary ID

FDB014797

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Thymol methyl ether

Description

Thymol methyl ether belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on Thymol methyl ether.

CAS Number

1076-56-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Isopropyl-2-methoxy-4-methylbenzene	HMDB
1-Methyl-3-methoxy-4-isopropylbenzene	HMDB
2-Isopropyl-5-methyl-anisole	HMDB
2-Isopropyl-5-methylanisole	HMDB
2-Methoxy-4-methyl-1-(1-methylethyl)-benzene	HMDB
2-Methoxy-4-methyl-1-(1-methylethyl)benzene	HMDB
3-Methoxy-P-cymene	HMDB
3-Methoxy-p-cymene	biospider
4-Isopropyl-3-methoxytoluene	HMDB
4-Methoxyphenylglyoxal	HMDB

Showing 1 to 10 of 28 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	4.09	ALOGPS
logP	3.57	ChemAxon
logS	-3.7	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	2	ChemAxon
Refractivity	51.75 m³·mol⁻¹	ChemAxon
Polarizability	19.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H16O

IUPAC name

2-methoxy-4-methyl-1-(propan-2-yl)benzene

InChI Identifier

InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3

InChI Key

LSQXNMXDFRRDSJ-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(C=CC(C)=C1)C(C)C

Average Molecular Weight

164.2441

Monoisotopic Molecular Weight

164.120115134

Classification

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Phenylpropane
Cumene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Toluene
Benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp15 94-96°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 80.44%; H 9.82%; O 9.74%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Thymol methyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-2900000000-0f4f0c7c417e663452cd	Spectrum
Predicted GC-MS	Thymol methyl ether, 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	splash10-014i-0900000000-db50d5ef6f3fc3164ac2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1900000000-0180f22fe42f69c0e162	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kur-6900000000-f2ab7345f07c0d76104a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-aa22480b0508272c0b4e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-3ef24b96d6fcfb1f873e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-3900000000-1cbba2b4f17fda6001c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-1900000000-e746542db68565afa34a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bc-5900000000-0b93fc077f2558bdff57	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-e936fa01a96c3bc720af	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-defd12a7f890bc945918	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-0900000000-bf4f03e4b973bbdc3b29	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02u1-9600000000-db814bbbef808b009f5f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13482

ChEMBL ID

CHEMBL2424841

KEGG Compound ID

Not Available

Pubchem Compound ID

14104

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35989

CRC / DFC (Dictionary of Food Compounds) ID

JVX23-D:JVX26-G

EAFUS ID

2388

Dr. Duke ID

THYMOL-METHYL-ETHER|THYMYL-METHYL-ETHER|METHYL-THYMOL

BIGG ID

Not Available

KNApSAcK ID

C00010866

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1036161

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