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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:46 UTC

Update Date

2023-02-21 17:22:08 UTC

HMDB ID

HMDB0032431

Secondary Accession Numbers

HMDB32431

Metabolite Identification

Common Name

5-Methyl-2-thiophenecarboxaldehyde

Description

5-Methyl-2-thiophenecarboxaldehyde, also known as 2-formyl-5-methylthiophene or 5-methyl-2-carboxaldehyde-thiophene, belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions. Based on a literature review very few articles have been published on 5-Methyl-2-thiophenecarboxaldehyde.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Formyl-5-methylthiophene	HMDB
5-Methyl-2-carboxaldehyde-thiophene	HMDB
5-Methyl-2-formylthiophene	HMDB
5-Methyl-2-thenaldehyde	HMDB
5-Methyl-2-thiophencarboxaldehyde	HMDB
5-METHYL-2-thiophene-carboxaldehyde	HMDB
5-Methyl-2-thiophenecarbaldehyde	HMDB
5-Methylthiophene-2-aldehyde	HMDB
5-Methylthiophene-2-carbaldehyde	HMDB
5-Methylthiophene-2-carboxaldehyde	HMDB
Thiophen-2-carboxaldehyde, 5-methyl	HMDB
Thiophene, 2-methyl, 5-formyl	HMDB

Chemical Formula

C₆H₆OS

Average Molecular Weight

126.176

Monoisotopic Molecular Weight

126.013935504

IUPAC Name

5-methylthiophene-2-carbaldehyde

Traditional Name

5-methylthiophene-2-carbaldehyde

CAS Registry Number

13679-70-4

SMILES

CC1=CC=C(S1)C=O

InChI Identifier

InChI=1S/C6H6OS/c1-5-2-3-6(4-7)8-5/h2-4H,1H3

InChI Key

VAUMDUIUEPIGHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiophenes

Sub Class

2,5-disubstituted thiophenes

Direct Parent

2,5-disubstituted thiophenes

Alternative Parents

Substituents

2,5-disubstituted thiophene
Aryl-aldehyde
Heteroaromatic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032431)
Cytoplasm (HMDB: HMDB0032431)

Source

Endogenous

Endogenous (HMDB: HMDB0032431)

Exogenous

Food

Food (HMDB: HMDB0032431)

Process

Not Available

Role

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	1.42	ALOGPS
logP	2.24	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.59 m³·mol⁻¹	ChemAxon
Polarizability	12.82 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]+	125.02	31661259
DarkChem	[M-H]-	120.487	31661259
DeepCCS	[M+H]+	126.02	30932474
DeepCCS	[M-H]-	123.423	30932474
DeepCCS	[M-2H]-	159.981	30932474
DeepCCS	[M+Na]+	134.697	30932474
AllCCS	[M+H]+	121.8	32859911
AllCCS	[M+H-H2O]+	117.0	32859911
AllCCS	[M+NH4]+	126.3	32859911
AllCCS	[M+Na]+	127.6	32859911
AllCCS	[M-H]-	122.8	32859911
AllCCS	[M+Na-2H]-	125.3	32859911
AllCCS	[M+HCOO]-	128.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methyl-2-thiophenecarboxaldehyde	CC1=CC=C(S1)C=O	1765.6	Standard polar	33892256
5-Methyl-2-thiophenecarboxaldehyde	CC1=CC=C(S1)C=O	1061.1	Standard non polar	33892256
5-Methyl-2-thiophenecarboxaldehyde	CC1=CC=C(S1)C=O	1086.1	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 - 5-Methyl-2-thiophenecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-9600000000-754d84071daa2a1e1a89	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 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 - 5-Methyl-2-thiophenecarboxaldehyde 10V, Positive-QTOF	splash10-004i-0900000000-4b95e3f2cd80beee97f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Positive-QTOF	splash10-004i-4900000000-a241a16e81350863c258	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Positive-QTOF	splash10-0f6t-9000000000-6029d72af37e47d77c4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Negative-QTOF	splash10-004i-5900000000-10d6842770f580c6241b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Negative-QTOF	splash10-00or-9800000000-e56006c2ee248edcda74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Negative-QTOF	splash10-05fr-9000000000-ad2587a1132cca241225	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Positive-QTOF	splash10-004i-0900000000-bc15521b712d4274d7b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Positive-QTOF	splash10-0a4i-4900000000-d392bf2018f73e7ad748	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Positive-QTOF	splash10-0k9j-9000000000-257eff7c93e1e8fc0dba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 10V, Negative-QTOF	splash10-0fba-9500000000-2b9a89c4062135124824	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 20V, Negative-QTOF	splash10-0002-9000000000-1f8e26a9223c334af172	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyl-2-thiophenecarboxaldehyde 40V, Negative-QTOF	splash10-0002-9000000000-58ef56390618d6edb6b6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-18	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

Cytoplasm
Extracellular

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

FDB009874

KNApSAcK ID

Not Available

Chemspider ID

55568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61663

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 5-Methyl-2-thiophenecarboxaldehyde (HMDB0032431)

MOL for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

3D MOL for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

3D SDF for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

3D-SDF for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

PDB for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

3D PDB for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

SMILES for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

INCHI for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

Structure for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

3D Structure for HMDB0032431 (5-Methyl-2-thiophenecarboxaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra