ContaminantDB: L-MENTHONE 1,2-GLYCEROL KETAL

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:13:20 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006408

Identification

Common Name

L-MENTHONE 1,2-GLYCEROL KETAL

Class

Small Molecule

Description

It is used as a food additive .

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₁₅N₃OS

Average Molecular Mass

297.375 g/mol

Monoisotopic Mass

297.094 g/mol

CAS Registry Number

977178-02-1

IUPAC Name

3-(benzylsulfanyl)-5-(2-methoxyphenyl)-1H-1,2,4-triazole

Traditional Name

3-(benzylsulfanyl)-5-(2-methoxyphenyl)-1H-1,2,4-triazole

SMILES

COC1=CC=CC=C1C1=NC(SCC2=CC=CC=C2)=NN1

InChI Identifier

InChI=1S/C16H15N3OS/c1-20-14-10-6-5-9-13(14)15-17-16(19-18-15)21-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18,19)

InChI Key

MOHAAJWDZWJRHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,4-triazoles

Alternative Parents

Substituents

Phenyl-1,2,4-triazole
Phenoxy compound
Aryl thioether
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Alkylarylthioether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Sulfenyl compound
Thioether
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0078 g/L	ALOGPS
logP	3.54	ALOGPS
logP	4.39	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	-0.0078	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.85 m³·mol⁻¹	ChemAxon
Polarizability	32.55 Å³	ChemAxon
Number of Rings	3	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	splash10-0006-9670000000-837c974cb4f0d0e91504	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-2290000000-a2b7da6d8205f17996e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9320000000-80a232d96992b9c02e5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-2d3d8531b03e89d901c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4j-0290000000-49c50397695b37568253	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-0890000000-8fa25b6ee60d0d4a6ed4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-2920000000-887f9ea15f2866eb1a0b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032367

FooDB ID

FDB009779

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

977178

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

L-MENTHONE 1,2-GLYCEROL KETAL (CHEM006408)

Structure for CHEM006408: L-MENTHONE 1,2-GLYCEROL KETAL