Showing Compound Menthone 1,2-glyceryl ketal (FDB014990)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:35 UTC

Update date

2015-07-20 23:13:23 UTC

Primary ID

FDB014990

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Menthone 1,2-glyceryl ketal

Description

Menthone 1,2-glyceryl ketal 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 Menthone 1,2-glyceryl ketal.

CAS Number

63187-91-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Hydroxymethyl-6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decane	HMDB
6-Isopropyl-9-methyl-1,4-dioxaspiro(4.5)decane-2-methanol	HMDB
9-Methyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decane-2-methanol, 9ci	HMDB
FEMA 3807	HMDB
FEMA 3808	HMDB
Frescolat	HMDB
Menthone 1,2-glycerol ketal	HMDB
Frescolat MGA	HMDB
Menthone glycerin acetal	HMDB
Menthyl glycerin acetal	HMDB
Menthone glyceryl acetal	HMDB
Menthone glyceryl ketal	HMDB
MGA	HMDB
L-Menthone 1,2-glycerol ketal	HMDB
9-Methyl-6-(1-methylethyl)-1,4-dioxaspiro[4.5]decane-2-methanol, 9CI	db_source
Menthone 1,2-glycerol Ketal	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	2	ALOGPS
logP	2.62	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.57 m³·mol⁻¹	ChemAxon
Polarizability	26.59 Å³	ChemAxon
Number of Rings	2	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

C13H24O3

IUPAC name

[9-methyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol

InChI Identifier

InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3

InChI Key

ZBJCYZPANVLBRK-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C1CCC(C)CC11OCC(CO)O1

Average Molecular Weight

228.3279

Monoisotopic Molecular Weight

228.172544634

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
Ketal
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Bp20 135°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	[a]D -24.6	DFC
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Menthone 1,2-glyceryl ketal, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9410000000-b382247dd270ed7bd196	Spectrum
Predicted GC-MS	Menthone 1,2-glyceryl ketal, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06yc-9530000000-d3d1d3bd28f704c25a53	Spectrum
Predicted GC-MS	Menthone 1,2-glyceryl ketal, 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	splash10-004i-1290000000-2a33c2ffa8194005ed41	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9660000000-4dc87a745f4a98040054	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9200000000-a353fa905f01dc6beef6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2090000000-896a1d3ce21e9426591b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056s-7590000000-5f419ed783b43a5ae35f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9700000000-f21e3e951e7f6c37611a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-873da861442811ae04b2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-0790000000-051ca48c22c625175150	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufs-1910000000-4da8dd1b3f946827b52c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-1e3bb0705c3f525a8fe0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9110000000-aa6fefeb9df2fe89aaf2	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9200000000-8c4be0723acde91d7cd4	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

142428

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

162184

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36139

CRC / DFC (Dictionary of Food Compounds) ID

JXS89-Q:JXS89-Q

EAFUS ID

2147

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

rw1450851

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference