ContaminantDB: 4-Trimethylammoniobutanal

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:33:21 UTC

Update Date

2026-04-06 12:34:32 UTC

Accession Number

CHEM035182

Identification

Common Name

4-Trimethylammoniobutanal

Class

Small Molecule

Description

4-Trimethylammoniobutanal, also known as 4-trimethylammoniobutanal, 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-Trimethylammoniobutanal is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Trimethylammoniobutanal exists in all living organisms, ranging from bacteria to humans. 4-Trimethylammoniobutanal participates in a number of enzymatic reactions, within cattle. In particular, Glycine and 4-trimethylammoniobutanal can be biosynthesized from 3-hydroxy-N6,N6,N6-trimethyl-L-lysine through its interaction with the enzyme serine hydroxymethyltransferase, cytosolic. In addition, 4-Trimethylammoniobutanal can be converted into 4-trimethylammoniobutanoic acid through its interaction with the enzyme 4-4-trimethylammoniobutanal dehydrogenase. In cattle, 4-trimethylammoniobutanal is involved in the metabolic pathway called carnitine synthesis pathway.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(Trimethylamino)butanal	ChEBI
4-(Trimethylammonio)butanal	HMDB
gamma-Trimethylaminobutyraldehyde	HMDB
N,N,N-Trimethyl-4-oxo-1-butanaminium	HMDB
Trimethyl-(4-oxobutyl)ammonium	HMDB
Trimethylaminobutyraldehyde	HMDB

Chemical Formula

C₇H₁₆NO

Average Molecular Mass

130.208 g/mol

Monoisotopic Mass

130.123 g/mol

CAS Registry Number

64595-66-0

IUPAC Name

trimethyl(4-oxobutyl)azanium

Traditional Name

trimethylaminobutyraldehyde

SMILES

C[N+](C)(C)CCCC=O

InChI Identifier

InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1

InChI Key

OITBLCDWXSXNCN-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

Tetraalkylammonium salt
Quaternary ammonium salt
Alpha-hydrogen aldehyde
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

butanals (CHEBI:18020 )
a small molecule (4-TRIMETHYLAMMONIOBUTANAL )

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	0.083 g/L	ALOGPS
logP	-3.1	ALOGPS
logP	-4.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.36	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.52 m³·mol⁻¹	ChemAxon
Polarizability	15.69 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	splash10-0a4i-9100000000-498210a5d982245f2885	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	splash10-01q9-1900000000-13b4bc9d5c138988466c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03l0-8900000000-835996272e3c4725d928	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-ec6aac12975790dfb4e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ff9-8900000000-16bdeaa9fb75c62fc318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-9000000000-e354dff7b516137ce699	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9000000000-0f4953c7d574c15b7c71	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

HMDB0001345

FooDB ID

FDB022567

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

36920

BioCyc ID

Not Available

METLIN ID

6179

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

M2MDB004221

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-Trimethylammoniobutanal (CHEM035182)

Structure for CHEM035182: 4-Trimethylammoniobutanal