AFCDB: 1-Propylamine (FDB012241)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:04 UTC

Update date

2020-09-17 15:30:48 UTC

Primary ID

FDB012241

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1-Propylamine

Description

1-Propylamine, also known as 1-aminopropane or propylamine, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing a primary aliphatic amine group. 1-Propylamine is a weak base and a colorless volatile liquid with an ammoniacal taste. 1-Propylamine is found in higher concentrations in yellow bell peppers, red bell peppers, and pepper (Capsicum annuum) and in lower concentrations in orange bell peppers and green bell peppers. 1-Propylamine has also been detected in common grapes and wild celeries. This could make 1-propylamine a potential biomarker for the consumption of these foods. Propyl amine hydrochloride can be prepared by reacting 1-propanol with ammonium chloride at high temperature and pressure using a Lewis acid catalyst such as ferric chloride.

CAS Number

107-10-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	233 g/L	ALOGPS
logP	0.31	ALOGPS
logP	0.25	ChemAxon
logS	0.59	ALOGPS
pKa (Strongest Basic)	10.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	19.19 m³·mol⁻¹	ChemAxon
Polarizability	7.68 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H9N

IUPAC name

propan-1-amine

InChI Identifier

InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3

InChI Key

WGYKZJWCGVVSQN-UHFFFAOYSA-N

Isomeric SMILES

CCCN

Average Molecular Weight

59.1103

Monoisotopic Molecular Weight

59.073499293

Classification

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkylamines (CHEBI:39870 )
a small molecule (CPD-9379 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 60.96%; H 15.35%; N 23.70%	DFC
Melting Point	Fp -83°	DFC
Boiling Point	Bp 49°	DFC
Experimental Water Solubility	1000 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	0.48	HANSCH,C ET AL. (1995)
Experimental pKa	pKa 10.4 (30°)	DFC
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.72	DFC
Refractive Index	n20D 1.3910	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-0efdb6162d132f562f4f	2015-03-01	View Spectrum
GC-MS	1-Propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-96cb2505cd21b3a75c29	Spectrum
GC-MS	1-Propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-bb0aa95bee8cd8b30da7	Spectrum
GC-MS	1-Propylamine, non-derivatized, GC-MS Spectrum	splash10-022i-2900000000-c5bf9a3e8bb25d196316	Spectrum
GC-MS	1-Propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-96cb2505cd21b3a75c29	Spectrum
GC-MS	1-Propylamine, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-bb0aa95bee8cd8b30da7	Spectrum
GC-MS	1-Propylamine, non-derivatized, GC-MS Spectrum	splash10-022i-2900000000-c5bf9a3e8bb25d196316	Spectrum
Predicted GC-MS	1-Propylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9000000000-fd629ad7e8c23037f24b	Spectrum
Predicted GC-MS	1-Propylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1-Propylamine, 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	splash10-03dl-9000000000-f6c4653205d65172ca96	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-6386256d6d1b2a6c3a54	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a3840972d58a44efa303	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-b0527f7b8fd7f086fe41	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-46515ed43fbec1a4d9fd	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-535a73f4c967437f51aa	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-12b588010b7079d36b5c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-21e3530cf7626d95820c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-6440e000b91b88a69970	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-d9608e4725a25c2900a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-d9608e4725a25c2900a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-228cb230fd864e72f640	2021-09-22	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

7564

ChEMBL ID

CHEMBL14409

KEGG Compound ID

Not Available

Pubchem Compound ID

7852

Pubchem Substance ID

Not Available

ChEBI ID

39870

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34006

CRC / DFC (Dictionary of Food Compounds) ID

HFH43-D:HFH43-D

EAFUS ID

3191

Dr. Duke ID

N-PROPYL-AMINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

3CN

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1049651

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
ammoniacal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

1-Propylamine (FDB012241)

Structure for FDB012241 (1-Propylamine)