ContaminantDB: 3-L-MENTHOXYPROPANE-1,2-DIOL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:24 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006412

Identification

Common Name

3-L-MENTHOXYPROPANE-1,2-DIOL

Class

Small Molecule

Description

3-[[5-Methyl-2-(1-methylethyl)cyclohexyl]oxy]-1,2-propanediol is a physiological cooling agent used in food and beverage

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Menthyl)oxypropanediol	HMDB
3-((L-Menthyl)oxy)propane-1,2-diol	HMDB
3-L-(P-Menthane-3-yloxy)-1,2-propanediol	HMDB
3-L-Menthoxypropane-1,2-diol	HMDB, MeSH
3-Menthyloxy-1,2-propanediol	HMDB
L-1,3-Menthoxypropane-1,2-diol	HMDB
Menthoxypropanediol	HMDB
Brachymelic primordial dwarfism	MeSH, HMDB
Microcephalic osteodysplastic primordial dwarfism, type I	MeSH, HMDB
MopdI	MeSH, HMDB
Osteodysplastic primordial dwarfism, type I	MeSH, HMDB
3-Menthoxypropane-1,2-diol	MeSH, HMDB
Mopd 1	MeSH, HMDB
Mopd1	MeSH, HMDB
Taybi linder syndrome	MeSH, HMDB
Taybi-linder syndrome	MeSH, HMDB
Microcephalic osteodysplastic primordial dwarfism, type 1	MeSH, HMDB
Mopd	MeSH, HMDB
Cephaloskeletal dysplasia	MeSH, HMDB
Low-birth-weight dwarfism with skeletal dysplasia	MeSH, HMDB
Mopd I	MeSH, HMDB
Osteodysplastic primordial dwarfism, type 1	MeSH, HMDB

Chemical Formula

C₁₃H₂₆O₃

Average Molecular Mass

230.344 g/mol

Monoisotopic Mass

230.188 g/mol

CAS Registry Number

87061-04-9

IUPAC Name

3-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}propane-1,2-diol

Traditional Name

menthoxypropanediol

SMILES

CC(C)C1CCC(C)CC1OCC(O)CO

InChI Identifier

InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3

InChI Key

MDVYIGJINBYKOM-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
Glycerolipid
Glycerol ether
Secondary alcohol
1,2-diol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.97 g/L	ALOGPS
logP	2.24	ALOGPS
logP	1.99	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.45 m³·mol⁻¹	ChemAxon
Polarizability	27.6 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	splash10-03e9-9410000000-98dfbfe970c670ae9068	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0pi9-9423000000-721c23d46517c900aa58	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-001i-1590000000-2fadc1706d969b1f1f94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06s9-5950000000-9b54b9eae57a7880d8c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap0-9300000000-95c723635e5dab45c5c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1690000000-8743ab1623786ad4be83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1910000000-e5047c0a6685c22bba58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-2900000000-750bdade2186d0de6440	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q1-9870000000-77e27c31dee07b091b21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000b-9500000000-5cab84e664f995a8a04e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056s-9000000000-9af9d01094ba4af570e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0390000000-063529b4cb405a75b479	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-e3a3687bd1938e74168d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-1900000000-d7e3e42a4a0df375082e	Spectrum