Showing Compound Ammonium acetate (FDB008063)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:54 UTC

Update date

2015-07-20 22:17:52 UTC

Primary ID

FDB008063

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ammonium acetate

Description

Listed in the EAFUS Food Additive Database (Jan 2001) but with no reported use Ammonium acetate is a chemical compound with the formula CH3COONH4. It is a white solid, which can be derived from the reaction of ammonia and acetic acid. It is available commercially, and depending on grade, can be rather inexpensive.; In this reaction, a salt is converted to two molecular species, which is a relatively uncommon conversion at mild temperatures.

CAS Number

631-61-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Acetate, ammonium salt	Generator
Acetic acid, ammonium salt	ChEBI
Acetic acid, ammonium salt (1:1)	biospider
AcONH4	ChEBI
Ammonium acetic acid	Generator
Ammonium ethanoate	ChEBI
Ammonium ethanoic acid	Generator
Azanium acetate	ChEBI
Azanium acetic acid	Generator
CH3CO2NH4	ChEBI

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	490 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-0.22	ChemAxon
logS	0.8	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.48 m³·mol⁻¹	ChemAxon
Polarizability	4.96 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

C2H7NO2

IUPAC name

ammonium acetate

InChI Identifier

InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3

InChI Key

USFZMSVCRYTOJT-UHFFFAOYSA-N

Isomeric SMILES

[NH4+].CC([O-])=O

Average Molecular Weight

77.0825

Monoisotopic Molecular Weight

77.047678473

Classification

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ammonium salt (CHEBI:62947 )
acetate salt (CHEBI:62947 )

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Pharmaceutical industry:

Thyrotropic

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	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 31.16%; H 9.15%; N 18.17%; O 41.51%	DFC
Melting Point	Mp 114°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Ammonium acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01tc-9000000000-c31bca2aec6beafa97df	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9000000000-9d7b5cd14888358ec129	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-7e74e3bdc84df411c2c0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003u-9000000000-68382b3dc72865e5dad4	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9000000000-64410a4cc3e032f79acb	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-39400e2d667b6cb37dd8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-9e30f3923130817c6cbf	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12432

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31485

CRC / DFC (Dictionary of Food Compounds) ID

DBM84-V:DBM84-V

EAFUS ID

171

Dr. Duke ID

Not Available

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

Not Available

SuperScent ID

Not Available

Wikipedia ID

Ammonium_acetate

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

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Ammonium acetate (FDB008063)

Structure for FDB008063 (Ammonium acetate)