ContaminantDB: 2,5-Dipropyl-4-methylthiazole

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:07:23 UTC

Update Date

2016-11-09 01:20:54 UTC

Accession Number

CHEM033379

Identification

Common Name

2,5-Dipropyl-4-methylthiazole

Class

Small Molecule

Description

2,5-Dipropyl-4-methylthiazole is found in nuts. 2,5-Dipropyl-4-methylthiazole is a component of roast peanut flavour.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₇NS

Average Molecular Mass

183.314 g/mol

Monoisotopic Mass

183.108 g/mol

CAS Registry Number

87116-71-0

IUPAC Name

4-methyl-2,5-dipropyl-1,3-thiazole

Traditional Name

4-methyl-2,5-dipropyl-1,3-thiazole

SMILES

CCCC1=NC(C)=C(CCC)S1

InChI Identifier

InChI=1S/C10H17NS/c1-4-6-9-8(3)11-10(12-9)7-5-2/h4-7H2,1-3H3

InChI Key

VAEQRSTWJQPJLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4,5-trisubstituted thiazoles

Alternative Parents

Substituents

2,4,5-trisubstituted 1,3-thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen 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	0.033 g/L	ALOGPS
logP	4.56	ALOGPS
logP	3.57	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	3.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.71 m³·mol⁻¹	ChemAxon
Polarizability	22.47 Å³	ChemAxon
Number of Rings	1	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	splash10-0fvi-4900000000-11e43513bf54543aedb3	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-0900000000-cc2b04a25a11293ac5c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-87561f629cfd72379992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-41a787968d5929c8954e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-9f59192efed29b66fb4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-d05ed7d6e8471f47cb25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-cfb80a49bf02d2e0cb22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-cf8e8934d1dc1a5c3948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900000000-5c7b9d8442c7dc6a31dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01p9-8900000000-fefe5278da66787f8f46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-f8261457e185633fae81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-1900000000-a85ca04bcd91a4250353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9500000000-e648f5044d287a8c54de	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

HMDB0040085

FooDB ID

FDB019772

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

24958162

ChEBI ID

Not Available

PubChem Compound ID

27282096

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2,5-Dipropyl-4-methylthiazole (CHEM033379)

Structure for CHEM033379: 2,5-Dipropyl-4-methylthiazole