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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:43:34 UTC

Update Date

2023-02-21 17:25:50 UTC

HMDB ID

HMDB0037474

Secondary Accession Numbers

HMDB37474

Metabolite Identification

Common Name

4-(Methylthio)butanal

Description

4-(Methylthio)butanal belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 4-(Methylthio)butanal is a cabbage and garlic tasting compound. Based on a literature review very few articles have been published on 4-(Methylthio)butanal.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(methylthio)-Butanal	HMDB
4-(methylthio)Butyraldehyde	HMDB
FEMA 3414	HMDB
gamma-(methylmercapto)Butyraldehyde	HMDB
gamma-(methylthio)Butyraldehyde	HMDB
4-(Methylsulphanyl)butanal	Generator

Chemical Formula

C₅H₁₀OS

Average Molecular Weight

118.197

Monoisotopic Molecular Weight

118.045235632

IUPAC Name

4-(methylsulfanyl)butanal

Traditional Name

4-(methylsulfanyl)butanal

CAS Registry Number

42919-64-2

SMILES

CSCCCC=O

InChI Identifier

InChI=1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3

InChI Key

RZBUXNXJKZHGLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-hydrogen aldehydes

Alternative Parents

Substituents

Alpha-hydrogen aldehyde
Dialkylthioether
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0037474)
Cytoplasm (HMDB: HMDB0037474)

Source

Exogenous

Exogenous (HMDB: HMDB0037474)

Food

Food (HMDB: HMDB0037474)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0037474)

Biological role

Nutrient (HMDB: HMDB0037474)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	112.00 to 115.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	17260 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.829 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.41 g/L	ALOGPS
logP	1.37	ALOGPS
logP	0.96	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-6.9	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	4	ChemAxon
Refractivity	33.55 m³·mol⁻¹	ChemAxon
Polarizability	13.36 Å³	ChemAxon
Number of Rings	0	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]+	124.167	31661259
DarkChem	[M-H]-	119.146	31661259
DeepCCS	[M+H]+	129.331	30932474
DeepCCS	[M-H]-	127.436	30932474
DeepCCS	[M-2H]-	162.782	30932474
DeepCCS	[M+Na]+	137.21	30932474
AllCCS	[M+H]+	126.6	32859911
AllCCS	[M+H-H2O]+	122.4	32859911
AllCCS	[M+NH4]+	130.4	32859911
AllCCS	[M+Na]+	131.5	32859911
AllCCS	[M-H]-	136.6	32859911
AllCCS	[M+Na-2H]-	140.5	32859911
AllCCS	[M+HCOO]-	144.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(Methylthio)butanal	CSCCCC=O	1636.8	Standard polar	33892256
4-(Methylthio)butanal	CSCCCC=O	954.9	Standard non polar	33892256
4-(Methylthio)butanal	CSCCCC=O	1008.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(Methylthio)butanal,1TMS,isomer #1	CSCCC=CO[Si](C)(C)C	1213.2	Semi standard non polar	33892256
4-(Methylthio)butanal,1TMS,isomer #1	CSCCC=CO[Si](C)(C)C	1183.2	Standard non polar	33892256
4-(Methylthio)butanal,1TBDMS,isomer #1	CSCCC=CO[Si](C)(C)C(C)(C)C	1428.4	Semi standard non polar	33892256
4-(Methylthio)butanal,1TBDMS,isomer #1	CSCCC=CO[Si](C)(C)C(C)(C)C	1420.3	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-(Methylthio)butanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-01xw-9000000000-bed0f6af252e05451fe9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(Methylthio)butanal 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-(Methylthio)butanal 10V, Positive-QTOF	splash10-014i-2900000000-ad9eed4ca1d10e3b7539	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 20V, Positive-QTOF	splash10-0gk9-9500000000-b0fd4cdfac6a5b2daa23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 40V, Positive-QTOF	splash10-0a6u-9000000000-abad5f8e6a5e19845cf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 10V, Negative-QTOF	splash10-014j-9700000000-212f7efdd750d23754bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 20V, Negative-QTOF	splash10-0002-9100000000-1c2cc131ec8e41bcbee9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 40V, Negative-QTOF	splash10-0002-9000000000-c9c3268617841bbc928c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 10V, Negative-QTOF	splash10-00kb-9800000000-ad0daf6d6d56ffce38a9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 20V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 40V, Negative-QTOF	splash10-0002-9000000000-e1d92d2a30bee517d754	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 10V, Positive-QTOF	splash10-03di-9400000000-d774a1b813cbd8d902c1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 20V, Positive-QTOF	splash10-01ox-9000000000-f70fa6606364389f8ce2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(Methylthio)butanal 40V, Positive-QTOF	splash10-03dm-9000000000-8207c8bbe713d8fc904a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

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

FDB016539

KNApSAcK ID

Not Available

Chemspider ID

55848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

62000

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036111

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-(Methylthio)butanal (HMDB0037474)

MOL for HMDB0037474 (4-(Methylthio)butanal)

3D MOL for HMDB0037474 (4-(Methylthio)butanal)

3D SDF for HMDB0037474 (4-(Methylthio)butanal)

3D-SDF for HMDB0037474 (4-(Methylthio)butanal)

PDB for HMDB0037474 (4-(Methylthio)butanal)

3D PDB for HMDB0037474 (4-(Methylthio)butanal)

SMILES for HMDB0037474 (4-(Methylthio)butanal)

INCHI for HMDB0037474 (4-(Methylthio)butanal)

Structure for HMDB0037474 (4-(Methylthio)butanal)

3D Structure for HMDB0037474 (4-(Methylthio)butanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra