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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:38:36 UTC

Update Date

2023-02-21 17:27:43 UTC

HMDB ID

HMDB0040105

Secondary Accession Numbers

HMDB40105

Metabolite Identification

Common Name

4-Ethyl-2-propylthiazole

Description

4-Ethyl-2-propylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on 4-Ethyl-2-propylthiazole.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Ethyl-2-propyl-thiazole	HMDB

Chemical Formula

C₈H₁₃NS

Average Molecular Weight

155.261

Monoisotopic Molecular Weight

155.076870111

IUPAC Name

4-ethyl-2-propyl-1,3-thiazole

Traditional Name

4-ethyl-2-propyl-1,3-thiazole

CAS Registry Number

41981-68-4

SMILES

CCCC1=NC(CC)=CS1

InChI Identifier

InChI=1S/C8H13NS/c1-3-5-8-9-7(4-2)6-10-8/h6H,3-5H2,1-2H3

InChI Key

PMIYYESQWZHQKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040105)
Cell membrane (HMDB: HMDB0040105)

Source

Exogenous

Exogenous (HMDB: HMDB0040105)

Food

Food (HMDB: HMDB0040105)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040105)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	65.43 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	3.8	ALOGPS
logP	2.73	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	3.24	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	3	ChemAxon
Refractivity	44.15 m³·mol⁻¹	ChemAxon
Polarizability	18.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	132.074	31661259
DarkChem	[M-H]-	130.791	31661259
DeepCCS	[M+H]+	135.743	30932474
DeepCCS	[M-H]-	133.065	30932474
DeepCCS	[M-2H]-	169.767	30932474
DeepCCS	[M+Na]+	144.744	30932474
AllCCS	[M+H]+	134.0	32859911
AllCCS	[M+H-H2O]+	129.7	32859911
AllCCS	[M+NH4]+	138.0	32859911
AllCCS	[M+Na]+	139.1	32859911
AllCCS	[M-H]-	137.7	32859911
AllCCS	[M+Na-2H]-	139.6	32859911
AllCCS	[M+HCOO]-	141.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.63 minutes	32390414
Predicted by Siyang on May 30, 2022	16.4855 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.12 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1883.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	635.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	231.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	413.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	234.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	633.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	626.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1289.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	498.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1435.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	442.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	375.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	503.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	542.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	35.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Ethyl-2-propylthiazole	CCCC1=NC(CC)=CS1	1482.7	Standard polar	33892256
4-Ethyl-2-propylthiazole	CCCC1=NC(CC)=CS1	1154.7	Standard non polar	33892256
4-Ethyl-2-propylthiazole	CCCC1=NC(CC)=CS1	1156.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ethyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6900000000-fbcb9cf287f6531279ed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Ethyl-2-propylthiazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 10V, Positive-QTOF	splash10-0a4i-0900000000-ad4bc7c605d44f06e5b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 20V, Positive-QTOF	splash10-0a4i-0900000000-8b88c78b6b70ebaac540	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 40V, Positive-QTOF	splash10-052f-9000000000-0794cc1449472f1e2360	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 10V, Negative-QTOF	splash10-0udi-2900000000-d0a9b09d11a632397fbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 20V, Negative-QTOF	splash10-0udi-0900000000-3c5aecd14535782e60b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 40V, Negative-QTOF	splash10-001i-9000000000-9e24a28e178b3dae803b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 10V, Positive-QTOF	splash10-0a4i-0900000000-7f49954faa7ab0086d23	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 20V, Positive-QTOF	splash10-0bt9-2900000000-e8b2ea3770a2c0a38060	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 40V, Positive-QTOF	splash10-052f-9100000000-0ff3f8830ca961577531	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 10V, Negative-QTOF	splash10-0udi-0900000000-e36e4d7c974cfba99a42	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 20V, Negative-QTOF	splash10-0udi-4900000000-b464f8ed540c52faa039	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Ethyl-2-propylthiazole 40V, Negative-QTOF	splash10-02u0-9100000000-422ccc34f86b8cfad2ac	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019792

KNApSAcK ID

Not Available

Chemspider ID

454516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521078

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1881851

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4-Ethyl-2-propylthiazole (HMDB0040105)

MOL for HMDB0040105 (4-Ethyl-2-propylthiazole)

3D MOL for HMDB0040105 (4-Ethyl-2-propylthiazole)

3D SDF for HMDB0040105 (4-Ethyl-2-propylthiazole)

3D-SDF for HMDB0040105 (4-Ethyl-2-propylthiazole)

PDB for HMDB0040105 (4-Ethyl-2-propylthiazole)

3D PDB for HMDB0040105 (4-Ethyl-2-propylthiazole)

SMILES for HMDB0040105 (4-Ethyl-2-propylthiazole)

INCHI for HMDB0040105 (4-Ethyl-2-propylthiazole)

Structure for HMDB0040105 (4-Ethyl-2-propylthiazole)

3D Structure for HMDB0040105 (4-Ethyl-2-propylthiazole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra