Showing Compound Isopropylamine (FDB009650)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:44 UTC

Update date

2019-11-26 03:03:31 UTC

Primary ID

FDB009650

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopropylamine

Description

Isopropylamine, also known as 2-aminopropane or 2-propanamine, is a member of the class of compounds known as monoalkylamines. Monoalkylamines are organic compounds containing an primary aliphatic amine group. Isopropylamine is soluble (in water) and a very strong basic compound (based on its pKa). Isopropylamine is an ammoniacal and fishy tasting compound found in corn and soy bean, which makes isopropylamine a potential biomarker for the consumption of these food products. Isopropylamine (monoisopropyl amine, MIPA, 2-Propylamine) is an organic compound, an amine. It is a hygroscopic colorless liquid with ammonia-like odor. It is miscible with water and flammable. It is a valuable intermediate in chemical industry .

CAS Number

75-31-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Methylethylamine	biospider
2-Amino-propaan	biospider
2-AMINO-PROPANE	biospider
2-Amino-propano	biospider
2-Aminopropan	biospider
2-Aminopropan (GERMAN)	biospider
2-Aminopropane	ChEBI
2-Propanamine	ChEBI
2-Propaneamine	biospider
2-Propylamine	MeSH

Showing 1 to 10 of 22 entries

Predicted Properties

Property	Value	Source
Water Solubility	205 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	0.15	ChemAxon
logS	0.54	ALOGPS
pKa (Strongest Basic)	10.43	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	0	ChemAxon
Refractivity	19.09 m³·mol⁻¹	ChemAxon
Polarizability	7.61 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-2-amine

InChI Identifier

InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3

InChI Key

JJWLVOIRVHMVIS-UHFFFAOYSA-N

Isomeric SMILES

CC(C)N

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:15739 )
primary aliphatic amine (CHEBI:15739 )
a small molecule (ISOPROPYLAMINE )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	0.26	HANSCH,C ET AL. (1995)
Experimental pKa	10.6
Experimental Water Solubility	@2ND]
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	-95.1 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-44a6495b3a9c4a055678	2015-03-01	View Spectrum
Predicted GC-MS	Isopropylamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-3d33c2eebe8e22754478	Spectrum
Predicted GC-MS	Isopropylamine, 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	splash10-03di-9000000000-d269e6789094a9eaea0b	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-c855f6ff35747faaf9ed	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-3d5e68fae524f9836811	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-64ed274ebcf4fdd4a643	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-9e690c7f81683ab1ed8e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-38008034e08bf7a6b30e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-12b588010b7079d36b5c	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-adf5a08fdbc032ff9571	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-71bee0b6afcc6c0ce3a1	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-d9608e4725a25c2900a2	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-d9608e4725a25c2900a2	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-548d6dd580d71dcf9bb5	2021-10-12	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C06748

Pubchem Compound ID

6363

Pubchem Substance ID

Not Available

ChEBI ID

15739

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1910

Dr. Duke ID

ISOPROPYL-AMINE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1252851

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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

Showing 1 to 2 of 2 entries

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).