ContaminantDB: MENTHONE 1,2-GLYCEROL KETAL

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:20 UTC

Update Date

2026-08-19 02:54:40 UTC

Accession Number

CHEM006407

Identification

Common Name

MENTHONE 1,2-GLYCEROL KETAL

Class

Small Molecule

Description

MENTHONE 1,2-GLYCEROL KETAL is an organic compound with the chemical formula C13H24O3 and an average molecular weight of 228.33 g/mol. MENTHONE 1,2-GLYCEROL KETAL belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. In industrial applications, this compound is utilized as a fragrance, as well as a flavouring and nutrient. It has been detected in five recorded sources, including drinking water and water supply. Additionally, it is found in household cleaning and consumer products, specifically within tobacco product cases, pipe accessories, other smoking requisites, and non electric simulated smoking devices. The recorded exposure route for this substance is oral.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₁₃H₂₄O₃

Average Molecular Mass

228.328 g/mol

Monoisotopic Mass

228.173 g/mol

CAS Registry Number

63187-91-7

IUPAC Name

(9-methyl-6-propan-2-yl-1,4-dioxaspiro[4.5]decan-3-yl)methanol

Traditional Name

{6-isopropyl-9-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methanol

SMILES

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

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

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
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

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	0.76 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	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	splash10-0006-9410000000-b382247dd270ed7bd196	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-06yc-9530000000-d3d1d3bd28f704c25a53	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	splash10-004i-1290000000-2a33c2ffa8194005ed41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9660000000-4dc87a745f4a98040054	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9200000000-a353fa905f01dc6beef6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2090000000-896a1d3ce21e9426591b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056s-7590000000-5f419ed783b43a5ae35f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9700000000-f21e3e951e7f6c37611a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-873da861442811ae04b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fb9-0790000000-051ca48c22c625175150	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufs-1910000000-4da8dd1b3f946827b52c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-1e3bb0705c3f525a8fe0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9110000000-aa6fefeb9df2fe89aaf2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9200000000-8c4be0723acde91d7cd4	Spectrum