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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:10:54 UTC

Update Date

2023-02-21 17:28:45 UTC

HMDB ID

HMDB0041491

Secondary Accession Numbers

HMDB41491

Metabolite Identification

Common Name

3-(Methylthio)butanal

Description

3-(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. 3-(Methylthio)butanal is a buchu, chip, and green tasting compound. Based on a literature review very few articles have been published on 3-(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
FEMA 3374	HMDB
3-(Methylsulphanyl)butanal	Generator

Chemical Formula

C₅H₁₀OS

Average Molecular Weight

118.197

Monoisotopic Molecular Weight

118.045235632

IUPAC Name

3-(methylsulfanyl)butanal

Traditional Name

3-(methylsulfanyl)butanal

CAS Registry Number

16630-52-7

SMILES

CSC(C)CC=O

InChI Identifier

InChI=1S/C5H10OS/c1-5(7-2)3-4-6/h4-5H,3H2,1-2H3

InChI Key

NCBDFIPMWRKPDU-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: HMDB0041491)
Cytoplasm (HMDB: HMDB0041491)

Source

Exogenous

Exogenous (HMDB: HMDB0041491)

Food

Food (HMDB: HMDB0041491)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041491)

Biological role

Nutrient (HMDB: HMDB0041491)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	63.00 to 65.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	19940 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.789 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.92 g/L	ALOGPS
logP	1.45	ALOGPS
logP	0.99	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	14.73	ChemAxon
pKa (Strongest Basic)	-7	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	3	ChemAxon
Refractivity	33.27 m³·mol⁻¹	ChemAxon
Polarizability	12.87 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]+	124.093	31661259
DarkChem	[M-H]-	119.419	31661259
DeepCCS	[M+H]+	132.852	30932474
DeepCCS	[M-H]-	130.552	30932474
DeepCCS	[M-2H]-	166.516	30932474
DeepCCS	[M+Na]+	141.008	30932474
AllCCS	[M+H]+	127.3	32859911
AllCCS	[M+H-H2O]+	123.2	32859911
AllCCS	[M+NH4]+	131.1	32859911
AllCCS	[M+Na]+	132.2	32859911
AllCCS	[M-H]-	135.3	32859911
AllCCS	[M+Na-2H]-	139.2	32859911
AllCCS	[M+HCOO]-	143.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(Methylthio)butanal	CSC(C)CC=O	1432.0	Standard polar	33892256
3-(Methylthio)butanal	CSC(C)CC=O	889.5	Standard non polar	33892256
3-(Methylthio)butanal	CSC(C)CC=O	945.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-(Methylthio)butanal,1TMS,isomer #1	CSC(C)C=CO[Si](C)(C)C	1125.2	Semi standard non polar	33892256
3-(Methylthio)butanal,1TMS,isomer #1	CSC(C)C=CO[Si](C)(C)C	1073.6	Standard non polar	33892256
3-(Methylthio)butanal,1TBDMS,isomer #1	CSC(C)C=CO[Si](C)(C)C(C)(C)C	1365.8	Semi standard non polar	33892256
3-(Methylthio)butanal,1TBDMS,isomer #1	CSC(C)C=CO[Si](C)(C)C(C)(C)C	1309.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Methylthio)butanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ba-9100000000-42ffa1ffaf12461a5a72	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(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 - 3-(Methylthio)butanal 10V, Positive-QTOF	splash10-014i-3900000000-17019a9e03f1c15a5ad2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 20V, Positive-QTOF	splash10-0gk9-9400000000-f37e3e9e34f516d64142	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 40V, Positive-QTOF	splash10-022a-9000000000-05d557cec4b8774f5085	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 10V, Negative-QTOF	splash10-014i-9700000000-54c30404d8bbc3f4e221	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 20V, Negative-QTOF	splash10-014j-9100000000-94726789965e07b30326	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 40V, Negative-QTOF	splash10-0002-9000000000-a6ab4cf806fb31990c93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 10V, Negative-QTOF	splash10-0002-9100000000-953be6cb0dd8eac88bf6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(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 - 3-(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 - 3-(Methylthio)butanal 10V, Positive-QTOF	splash10-0fb9-9600000000-6274b55c84a206b072a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 20V, Positive-QTOF	splash10-052f-9000000000-87de9b1de91e5858d958	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Methylthio)butanal 40V, Positive-QTOF	splash10-0002-9000000000-45fa8b043a24bbbae3cf	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021461

KNApSAcK ID

Not Available

Chemspider ID

55717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61845

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036011

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 3-(Methylthio)butanal (HMDB0041491)

MOL for HMDB0041491 (3-(Methylthio)butanal)

3D MOL for HMDB0041491 (3-(Methylthio)butanal)

3D SDF for HMDB0041491 (3-(Methylthio)butanal)

3D-SDF for HMDB0041491 (3-(Methylthio)butanal)

PDB for HMDB0041491 (3-(Methylthio)butanal)

3D PDB for HMDB0041491 (3-(Methylthio)butanal)

SMILES for HMDB0041491 (3-(Methylthio)butanal)

INCHI for HMDB0041491 (3-(Methylthio)butanal)

Structure for HMDB0041491 (3-(Methylthio)butanal)

3D Structure for HMDB0041491 (3-(Methylthio)butanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra