ContaminantDB: (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether

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

Record Information

Version

1.0

Creation Date

2016-05-25 21:41:38 UTC

Update Date

2016-11-09 01:17:53 UTC

Accession Number

CHEM024429

Identification

Common Name

(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether

Class

Small Molecule

Description

(x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether is found in herbs and spices. (x)-p-Menth-1-en-4-yl 5-isopropyl-2-methylphenyl ether is a constituent of the essential oil of Coridothymus capitatus (Spanish oregano)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O

Average Molecular Mass

286.452 g/mol

Monoisotopic Mass

286.230 g/mol

CAS Registry Number

74638-20-3

IUPAC Name

1-methyl-2-{[4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl]oxy}-4-(propan-2-yl)benzene

Traditional Name

4-isopropyl-2-[(1-isopropyl-4-methylcyclohex-3-en-1-yl)oxy]-1-methylbenzene

SMILES

CC(C)C1=CC(OC2(CCC(C)=CC2)C(C)C)=C(C)C=C1

InChI Identifier

InChI=1S/C20H30O/c1-14(2)18-8-7-17(6)19(13-18)21-20(15(3)4)11-9-16(5)10-12-20/h7-9,13-15H,10-12H2,1-6H3

InChI Key

FJIANVHLTBASMV-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
P-menthane monoterpenoid
Monocyclic monoterpenoid
Phenylpropane
Cumene
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	0.00028 g/L	ALOGPS
logP	7.15	ALOGPS
logP	6.42	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.9	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	4	ChemAxon
Refractivity	91.8 m³·mol⁻¹	ChemAxon
Polarizability	35.34 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-00y3-6590000000-d8900fd9eb75ca597d2f	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	splash10-000i-0090000000-7966b967eaad8e0810d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-2390000000-7b7f99feeb5809efc1e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fur-9310000000-70235fcf9a1fa9854b8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-bca77e6a8d37f8dae433	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0490000000-66d55d20a8f7331c7453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05nb-1900000000-ff9efb2799f0a6d31e0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-dc6e3524e6e63375db21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000t-0920000000-e739dfd30f7640c9728b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-70dc0d0f589dde71f639	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0980000000-24c420b7ab29885e96d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-057268357cb251d32f80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0537-4900000000-ba62786f77324b9eeba2	Spectrum