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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:46 -0600
Update Date	2015-09-08 17:49:46 -0600
Secondary Accession Numbers	ECMDB24158
Identification
Name:	Acetamidopropanal
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa20d05c8> Close
Synonyms:	Value Source N-(3-Oxopropyl)acetamide HMDB 3-Acetamidopropanal HMDB 3AAP HMDB
Chemical Formula:	C5H9NO2
Weight:	Average: 115.1305 Monoisotopic: 115.063328537
InChI Key:	ARJPPNFIEQKVBB-UHFFFAOYSA-N
InChI:	InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)
CAS number:	Not Available
IUPAC Name:	N-(3-oxopropyl)acetamide
Traditional IUPAC Name:	3-acetamidopropanal
SMILES:	CC(=O)NCCC=O
Chemical Taxonomy
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	Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Substituents	Acetamide Alpha-hydrogen aldehyde Secondary carboxylic acid amide Carboxamide group Carboxylic acid derivative Organic nitrogen compound Organopnictogen compound Organic oxide Hydrocarbon derivative Organonitrogen compound Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	monocarboxylic acid amide (CHEBI:30322 ) alpha-CH2-containing aldehyde (CHEBI:30322 ) an aldehyde (CPD-10687 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 40.2 g/L ALOGPS logP -0.72 ALOGPS logP -1.3 ChemAxon logS -0.46 ALOGPS pKa (Strongest Acidic) 15.66 ChemAxon pKa (Strongest Basic) -1.6 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 2 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 46.17 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 29.22 m³·mol⁻¹ ChemAxon Polarizability 11.84 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-0596-9000000000-2fd8f331300ecec41733 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-01b9-9400000000-96af2337747118e7c7c5 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0ab9-9000000000-360094019abfd8c935c6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0a4i-9000000000-502da3a602b5dc853eba View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-03di-7900000000-f6f97128f599e916de40 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0229-9200000000-0c22b16b8ae0695c6949 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-052f-9000000000-91c2f294e835e5ec066b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-05fr-9000000000-9a6c4c364cdcf40620d0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a4i-9000000000-380a65d56bb8e2104792 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-d4db110e1f2d6542ad72 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-00di-9000000000-992c69a3b9b9eecaba0d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0ab9-9000000000-2b945dfbab8f8a73f6c7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-052f-9000000000-9edadb2fdc3a3ede2a43 View in MoNA 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 30322 HMDB ID HMDB0012880 Pubchem Compound ID 5460495 Kegg ID C18170 ChemSpider ID 4574010 Wikipedia ID Not Available BioCyc ID Not Available