ContaminantDB: 1-METHYL-3-METHOXY-4-ISOPROPYLBENZENE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:06 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006636

Identification

Common Name

1-METHYL-3-METHOXY-4-ISOPROPYLBENZENE

Class

Small Molecule

Description

Thymol methyl ether is found in citrus. Naturally occurring, e.g. in oil of sea fennel (Crithmum maritimum) and Citrus specie

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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
4-Isopropyl-3-methoxytoluene	HMDB
4-Methoxyphenylglyoxal	HMDB
Methyl thymol ether	HMDB
Methyl thymyl ether	HMDB
Methyl thymyl oxide	HMDB
Methylthymol	HMDB
O-Methylthymol	HMDB
Thymol me ether	HMDB
Thymol methyl	HMDB
Thymol methyl ether (= methyl thymol)	HMDB
Thymyl methyl ether	HMDB, MeSH
THYMYL methyl oxide	HMDB

Chemical Formula

C₁₁H₁₆O

Average Molecular Mass

164.244 g/mol

Monoisotopic Mass

164.120 g/mol

CAS Registry Number

1076-56-8

IUPAC Name

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

Traditional Name

1-isopropyl-2-methoxy-4-methylbenzene

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2900000000-0f4f0c7c417e663452cd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-db50d5ef6f3fc3164ac2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1900000000-0180f22fe42f69c0e162	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kur-6900000000-f2ab7345f07c0d76104a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-aa22480b0508272c0b4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-3ef24b96d6fcfb1f873e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-3900000000-1cbba2b4f17fda6001c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-1900000000-e746542db68565afa34a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bc-5900000000-0b93fc077f2558bdff57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-e936fa01a96c3bc720af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-defd12a7f890bc945918	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-0900000000-bf4f03e4b973bbdc3b29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02u1-9600000000-db814bbbef808b009f5f	Spectrum