ContaminantDB: 3-(Methylthio)propanal

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:07:14 UTC

Update Date

2016-11-09 01:15:33 UTC

Accession Number

CHEM017266

Identification

Common Name

3-(Methylthio)propanal

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Methylmercapto)propionaldehyde	ChEBI
3-(Methylthio)propionaldehyde	ChEBI
3-Methylsulfanylpropanal	ChEBI
4-Thiapentanal	ChEBI
beta-(Methylmercapto)propionaldehyde	ChEBI
beta-(Methylthio)propionaldehyde	ChEBI
Methional	ChEBI
3-Methylsulphanylpropanal	Generator
b-(Methylmercapto)propionaldehyde	Generator
Β-(methylmercapto)propionaldehyde	Generator
b-(Methylthio)propionaldehyde	Generator
Β-(methylthio)propionaldehyde	Generator
3-(Methylsulfanyl)propanal	HMDB
3-(methylthio)-1-Propanal	HMDB
3-(methylthio)-Propanal	HMDB
3-(methylthio)-Propionaldehyde	HMDB
3-(methylthio)Propanal (methional)	HMDB
3-(methylthio)Propionaldehyde (methional)	HMDB
3-(methylthio)Propionaldehyde, 8ci	HMDB
3-(Methylthiol)propanal	HMDB
3-(methythio)-Propanal	HMDB
3-methylmercapto-Propionaldehyde	HMDB
3-Methylmercaptopropyl aldehyde	HMDB
3-Methylsulfanyl-propanal	HMDB
3-Methylsulfanyl-propionaldehyde	HMDB
3-methylthio-Propionaldehyde	HMDB
3-Methylthiopropanal	HMDB
3-Methylthiopropional	HMDB
3-[methylthio]Propionaldehyde	HMDB
beta -(methylmercapto)Propionaldehyde	HMDB
beta -(methylthio)Propionaldehyde	HMDB
C4H8OS	HMDB
FEMA 2747	HMDB
Methylmercaptoaldehyde	HMDB
Methylmercaptopropionaldehyde	HMDB, MeSH
Methylmercaptopropionic aldehyde	HMDB
MMP	HMDB
3-(Methylthio)propanal	ChEBI

Chemical Formula

C₄H₈OS

Average Molecular Mass

104.171 g/mol

Monoisotopic Mass

104.030 g/mol

CAS Registry Number

3268-49-3

IUPAC Name

3-(methylsulfanyl)propanal

Traditional Name

methional

SMILES

CSCCC=O

InChI Identifier

InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3

InChI Key

CLUWOWRTHNNBBU-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

aliphatic sulfide (CHEBI:49017 )
an organosulfur compound (CPD-7036 )

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	13.1 g/L	ALOGPS
logP	1.22	ALOGPS
logP	0.68	ChemAxon
logS	-0.9	ALOGPS
pKa (Strongest Acidic)	16.45	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	28.8 m³·mol⁻¹	ChemAxon
Polarizability	11.31 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-06te-9000000000-4807e06b8a63d984ac05	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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	splash10-0a4i-6900000000-2f4d7565698ebc2b2c41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-91279520473dca329874	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9000000000-e4d1ef70f46870bec7ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udj-9700000000-9b9c9a5fc3d61f9940f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9100000000-2c5b5e03e434209896c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-a5fc7777138f7fb956d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9400000000-62da723270fdcb792275	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-e1d92d2a30bee517d754	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-ff9c437be9955d96c16e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-ff9c437be9955d96c16e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-16e45cec53ce9c84d8ae	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-002b-9100000000-c6f971bdc3194b1472b9	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0031857

FooDB ID

FDB008541

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

17597

ChEBI ID

49017

PubChem Compound ID

18635

Kegg Compound ID

Not Available

YMDB ID

YMDB01466

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.

3-(Methylthio)propanal (CHEM017266)

Structure for CHEM017266: 3-(Methylthio)propanal