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Record Information
Version	2.0
Creation Date	2015-09-08 17:49:53 -0600
Update Date	2015-09-08 17:49:53 -0600
Secondary Accession Numbers	ECMDB24175
Identification
Name:	3-Acetamidobutanal
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xae98287c> Close
Synonyms:	Value Source N-(4-Oxobutan-2-yl)ethanimidate Generator
Chemical Formula:	C6H11NO2
Weight:	Average: 129.157 Monoisotopic: 129.078978601
InChI Key:	SOYLQPBXNGCSNB-UHFFFAOYSA-N
InChI:	InChI=1S/C6H11NO2/c1-5(3-4-8)7-6(2)9/h4-5H,3H2,1-2H3,(H,7,9)
CAS number:	Not Available
IUPAC Name:	N-(4-oxobutan-2-yl)ethanimidic acid
Traditional IUPAC Name:	N-(4-oxobutan-2-yl)ethanimidic acid
SMILES:	CC(CC=O)N=C(C)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	Not Available
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 3.8 g/L ALOGPS logP 0.47 ALOGPS logP -0.014 ChemAxon logS -1.5 ALOGPS pKa (Strongest Acidic) 7.95 ChemAxon pKa (Strongest Basic) 4.65 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 49.66 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 34.16 m³·mol⁻¹ ChemAxon Polarizability 13.59 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 splash10-000i-9100000000-9420facdeb138a48abaf View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-007c-9300000000-f0346dbd5b5d0dbf61d7 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 splash10-001r-6900000000-2c69bdff4f5696d8579e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-01w0-9200000000-f1eabde5ee869b39c126 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-00kf-9000000000-746f9d91db0f675bbf54 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-004i-2900000000-f1581fd2f37b03bba08d View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-002r-9400000000-56b0e71544b758e0c668 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-9020db7589b9a18dc9de View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-000i-9300000000-9126db9ba66cf52f1901 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9000000000-4c2cb4a90f8130041939 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-43fb489095944eaac81e View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-005i-9400000000-c7981635bc3ceaf3ee02 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0a59-9100000000-a03a1385af1f65701852 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-36fceba017cd79d56609 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 Not Available HMDB ID HMDB0059649 Pubchem Compound ID 21393674 Kegg ID Not Available ChemSpider ID Not Available Wikipedia ID Not Available BioCyc ID Not Available