ContaminantDB: (S)-2-Methylbutanal

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:52:20 UTC

Update Date

2016-11-09 01:17:34 UTC

Accession Number

CHEM022777

Identification

Common Name

(S)-2-Methylbutanal

Class

Small Molecule

Description

A 2-methylbutanal that has S configuration.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Methylbutyraldehyde	ChEBI
(2S)-2-Methylbutyric aldehyde	ChEBI
(S)-2-Methylbutyraldehyde	ChEBI
(S)-2-Methylbutyric aldehyde	ChEBI
(S)-alpha-Methylbutyric aldehyde	ChEBI
(S)-a-Methylbutyric aldehyde	Generator
(S)-Α-methylbutyric aldehyde	Generator
(+)(S)-2-Methylbutanal	HMDB
(+)-2-Methylbutanal	HMDB
(+)-2-Methylbutyraldehyde	HMDB
(2S)-2-Methylbutanal	HMDB
(RS)-2-Methylbutanal	HMDB
(S)-(+)-2-Methylbutanal	HMDB
(±)-2-methylbutanal	HMDB
(±)-2-methylbutyraldehyde	HMDB
2-Ethylpropanal	HMDB
2-Formylbutane	HMDB
2-Methylbutanal	HMDB
2-Methylbutyraldehyde	HMDB
2-Methylbutyric aldehyde	HMDB
alpha-Methyl-N-butanal	HMDB
alpha-Methylbutanal	HMDB
alpha-Methylbutyraldehyde	HMDB
alpha-Methylbutyric aldehyde	HMDB
Α-methyl-N-butanal	HMDB
Α-methylbutanal	HMDB
Α-methylbutyraldehyde	HMDB
Α-methylbutyric aldehyde	HMDB
(S)-2-Methylbutanal	HMDB

Chemical Formula

C₅H₁₀O

Average Molecular Mass

86.132 g/mol

Monoisotopic Mass

86.073 g/mol

CAS Registry Number

1730-97-8

IUPAC Name

(2S)-2-methylbutanal

Traditional Name

(2S)-2-methylbutanal

SMILES

CC[C@H](C)C=O

InChI Identifier

InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3/t5-/m0/s1

InChI Key

BYGQBDHUGHBGMD-YFKPBYRVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as short-chain aldehydes. These are an aldehyde with a chain length containing between 2 and 5 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Short-chain aldehydes

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Short-chain aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	21 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.31	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	18.49	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	2	ChemAxon
Refractivity	25.52 m³·mol⁻¹	ChemAxon
Polarizability	10.14 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	splash10-056r-9000000000-030ca6564fc322c12b94	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	splash10-000i-9000000000-390a4b3c076ffaaa9654	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9000000000-cdf0813b6616fa1c4d43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-3fca650fda89a084ab7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-688dccbda58eb29796c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-f57c47d0ebb97da44ae3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9000000000-e84563fbce9f6e06a7d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-93325cae8d01ceb128b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-602a7ee0f067de1268da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-a47f3a51a4640ce02e9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-2091e44a102d8284a813	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-193034b07746638b0c34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-9f7f800cda7556d00abe	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

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

HMDB0031525

FooDB ID

FDB008128

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

5342102

ChEBI ID

88414

PubChem Compound ID

6971249

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12848563

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17314143

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26717969

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

(S)-2-Methylbutanal (CHEM022777)

Structure for CHEM022777: (S)-2-Methylbutanal