Showing Compound 4-Aminobutyraldehyde (FDB022412)

Record Information

Version

1.0

Creation date

2011-09-21 00:13:36 UTC

Update date

2025-11-19 02:41:38 UTC

Primary ID

FDB022412

Secondary Accession Numbers

FDB030488

Chemical Information

FooDB Name

4-Aminobutyraldehyde

Description

4-Aminobutyraldehyde, also known as 4-amino-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-Aminobutyraldehyde is a very strong basic compound (based on its pKa). 4-Aminobutyraldehyde exists in all living species, ranging from bacteria to humans. 4-Aminobutyraldehyde has been detected, but not quantified in, several different foods, such as pitanga, pili nuts, kiwis, evergreen huckleberries, and black raspberries. This could make 4-aminobutyraldehyde a potential biomarker for the consumption of these foods.

CAS Number

4390-05-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Amino-butyraldehyde	ChEBI
4-Amino-butanal	HMDB
4-Aminobutanal	HMDB
4-Ammoniobutanal	HMDB
gamma-Aminobutyraldehyde	HMDB
4-Aminobutyraldehyde	ChEBI
4-amino-butanal	hmdb
4-amino-butyraldehyde	hmdb
4-aminobutanal	hmdb
4-aminobutyraldehyde	hmdb
gamma-aminobutyraldehyde	hmdb

Predicted Properties

Property	Value	Source
Water Solubility	259 g/L	ALOGPS
logP	-0.73	ALOGPS
logP	-0.78	ChemAxon
logS	0.47	ALOGPS
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	24.53 m³·mol⁻¹	ChemAxon
Polarizability	9.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H9NO

IUPAC name

4-aminobutanal

InChI Identifier

InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2

InChI Key

DZQLQEYLEYWJIB-UHFFFAOYSA-N

Isomeric SMILES

NCCCC=O

Average Molecular Weight

87.1204

Monoisotopic Molecular Weight

87.068413915

Classification

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
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

aminobutanal (CHEBI:17769 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Subcellular:

Cytoplasm

Organ and components:

Liver

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4-Aminobutyraldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-94697e4ef2bcd3d60d5e	Spectrum
Predicted GC-MS	4-Aminobutyraldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dr-9000000000-fd2685ec491cf38768ee	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-60f7776b7139a61c4f4b	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6e8079ea34a19e4872b5	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-e49664a7c668c7c29694	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-a83b936ba2b53f85e38a	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-b0d6add4724e3c8624ec	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-884ccf15aae061d40a59	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-2b042b066a8512d7a90f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d74d71aeb5b03e31d403	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-cac7a5f55f0489e13d41	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9000000000-a11930dc09365c654491	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c5fd6cf3b0d48066b65c	2021-09-25	View Spectrum