Showing Compound Butyramide (FDB012058)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:58 UTC

Update date

2018-05-29 00:55:37 UTC

Primary ID

FDB012058

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyramide

Description

Butyramide, also known as C3H7C(O)NH2 or N-butanamide, belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, butyramide is considered to be a fatty amide. Based on a literature review a significant number of articles have been published on Butyramide.

CAS Number

541-35-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Butanoic acid, amide	ChEBI
Butyramid	ChEBI
Butyrylamide	ChEBI
C3H7C(O)NH2	ChEBI
N-Butanamide	ChEBI
N-Butylamide	ChEBI
N-Butyramide	ChEBI
N-C3H7C(O)NH2	ChEBI
Butanoate, amide	Generator
Butanamide	HMDB
Butanimidic acid	HMDB
Butyramide	db_source

Predicted Properties

Property	Value	Source
Water Solubility	6.33 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	0.11	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	16.96	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.69 m³·mol⁻¹	ChemAxon
Polarizability	9.61 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

butanamide

InChI Identifier

InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)

InChI Key

DNSISZSEWVHGLH-UHFFFAOYSA-N

Isomeric SMILES

CCCC(N)=O

Average Molecular Weight

87.1204

Monoisotopic Molecular Weight

87.068413915

Classification

Description

Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

Fatty amides

Alternative Parents

Substituents

Fatty amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

butanamides (CHEBI:50724 )
a small molecule (BUTYRAMIDE )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 55.15%; H 10.41%; N 16.08%; O 18.36%	DFC
Melting Point	Mp 115-116°	DFC
Boiling Point	Bp 216°	DFC
Experimental Water Solubility	163 mg/mL at 15 oC	VERSCHUEREN,K (1996)
Experimental logP	-0.21	HANSCH,C ET AL. (1995)
Experimental pKa	-0.43
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	Butyramide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9000000000-0a7a584657b22254012b	Spectrum
Predicted GC-MS	Butyramide, 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	splash10-0079-9000000000-0eca6ad6056e9d99a12e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-8d19ba5c849dd71e9f55	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-5d9ed5fdd5f033d01d27	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-8eaa392a1fd75490f0db	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9000000000-3a0d3ac9af6de2874568	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-76f7e3debe07de7cbcf8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-9000000000-64c195eaa3ea3d1f608a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-f36a9ace843ae2e9f73c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-00dbcef465bf69423cf0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-cac7a5f55f0489e13d41	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9000000000-d2789779a3587ef6a706	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-24	View Spectrum