Showing Compound Menthyl ethylene glycol carbonate (FDB014992)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:35 UTC

Update date

2015-07-20 23:13:24 UTC

Primary ID

FDB014992

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Menthyl ethylene glycol carbonate

Description

Menthyl ethylene glycol carbonate 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. Based on a literature review a small amount of articles have been published on Menthyl ethylene glycol carbonate.

CAS Number

156324-78-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Showing 1 to 10 of 12 entries

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

Chemical Formula

C13H24O4

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

244.3273

Monoisotopic Molecular Weight

244.167459256

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

Subcellular:

Source:

Biological:

Animal

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp10 72°	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	Not Available
Melting Point	Mp 51.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Menthyl ethylene glycol carbonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-055p-9430000000-45ace2bab196ac18eef1	Spectrum
Predicted GC-MS	Menthyl ethylene glycol carbonate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uk9-9811000000-997e39be92eb6522f704	Spectrum
Predicted GC-MS	Menthyl ethylene glycol carbonate, 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	splash10-0002-9880000000-0f98d8a495ebdbc8b76b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052b-9620000000-1c427af87fa157cdad8e	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap0-9200000000-320b324cc04fe0cf841c	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0007-4970000000-543b5b4de3ca4e0cd124	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0540-5910000000-7231eb9e2dbfcbb4187d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-8900000000-b47de61b5287880dd7b9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9300000000-cfa0a7218f2b573e31fb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9200000000-4932f23748448a8d0084	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05ne-9000000000-571b1605dc06ed3e6a9c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9780000000-4ecc537a101cb26794ef	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06rf-9400000000-2af5e73dc848ea893952	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-42d116b76bed8a6826c2	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8013448

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

9837728

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36141

CRC / DFC (Dictionary of Food Compounds) ID

JXS91-L:JXS91-L

EAFUS ID

2154

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

Not Available

GoodScent ID

Not Available

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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Menthyl ethylene glycol carbonate (FDB014992)

Structure for FDB014992 (Menthyl ethylene glycol carbonate)