ContaminantDB: L-MENTHYL ETHYLENE GLYCOL CARBONATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:25 UTC

Update Date

2026-04-03 07:57:10 UTC

Accession Number

CHEM006415

Identification

Common Name

L-MENTHYL ETHYLENE GLYCOL CARBONATE

Class

Small Molecule

Description

Menthyl ethylene glycol carbonate is a physiological cooling agent used in foods. Strong mint flavorant used in chewing gu

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Menthyl ethylene glycol carbonic acid	Generator
2-Hydroxyethyl 5-methyl-2-(1-methylethyl)cyclohexyl carbonate, 9ci	HMDB
Anc 1	HMDB
FEMA 3805	HMDB
L-Menthyl ethylene glycol carbonate	HMDB
Menthol glycol carbonate	HMDB
Menthyl glycol carbonate	HMDB
7,8-Dicarbaundecaborate(1-), 7-(3-aminopropyl)undecahydro-, hydrogen	MeSH
ANC-1	MeSH
7-(3-Aminopropyl)-7,8-dicarba-nido-undecarborate(-1)	MeSH

Chemical Formula

C₁₃H₂₄O₄

Average Molecular Mass

244.327 g/mol

Monoisotopic Mass

244.167 g/mol

CAS Registry Number

156324-78-6

IUPAC Name

2-[({[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)oxy]ethan-1-ol

Traditional Name

2-({[(2-isopropyl-5-methylcyclohexyl)oxy]carbonyl}oxy)ethanol

SMILES

CC(C)C1CCC(C)CC1OC(=O)OCCO

InChI Identifier

InChI=1S/C13H24O4/c1-9(2)11-5-4-10(3)8-12(11)17-13(15)16-7-6-14/h9-12,14H,4-8H2,1-3H3

InChI Key

JFKCVAZSEWPOIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Carbonic acid diester
Carbonic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.4 g/L	ALOGPS
logP	2.81	ALOGPS
logP	3.03	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.51 m³·mol⁻¹	ChemAxon
Polarizability	28.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-055p-9430000000-45ace2bab196ac18eef1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-9811000000-997e39be92eb6522f704	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	splash10-0002-9880000000-0f98d8a495ebdbc8b76b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9620000000-1c427af87fa157cdad8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap0-9200000000-320b324cc04fe0cf841c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-4970000000-543b5b4de3ca4e0cd124	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0540-5910000000-7231eb9e2dbfcbb4187d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-8900000000-b47de61b5287880dd7b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9300000000-cfa0a7218f2b573e31fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-4932f23748448a8d0084	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ne-9000000000-571b1605dc06ed3e6a9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9780000000-4ecc537a101cb26794ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rf-9400000000-2af5e73dc848ea893952	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-42d116b76bed8a6826c2	Spectrum