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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2006-08-13 02:38:38 UTC
Update Date2019-01-11 19:17:42 UTC
HMDB IDHMDB0003656
Secondary Accession Numbers
  • HMDB03656
Metabolite Identification
Common NameAcetaldehyde oxime
DescriptionAcetaldehyde oxime is an oxime is one in a class of chemical compounds with the general formula R1R2CNOH, where R1 is an organic side chain and R2 is either hydrogen, forming an aldoxime, or another organic group, forming a ketoxime.
Structure
Data?1547234262
Synonyms
ValueSource
(1E)-Ethanal oximeChEBI
(1E)-Acetaldehyde oximeHMDB
AcetaldoximeHMDB
AldoximeHMDB
Ethanal oximeHMDB
EthylidenehydroxylamineHMDB
HydroiminoethaneHMDB
Chemical FormulaC2H5NO
Average Molecular Weight59.0672
Monoisotopic Molecular Weight59.037113787
IUPAC Name(E)-N-ethylidenehydroxylamine
Traditional Nameusaf AM-5
CAS Registry Number107-29-9
SMILES
C\C=N\O
InChI Identifier
InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
InChI KeyFZENGILVLUJGJX-NSCUHMNNSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aldoximes. These are organic compounds with the general formula RC(H)=NOH (R = organyl).
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOximes
Direct ParentAldoximes
Alternative Parents
Substituents
  • Aldoxime
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point45 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-0.13HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility57.3 g/LALOGPS
logP-0.15ALOGPS
logP-0.37ChemAxon
logS-0.01ALOGPS
pKa (Strongest Acidic)11.47ChemAxon
pKa (Strongest Basic)3.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.54 m³·mol⁻¹ChemAxon
Polarizability5.94 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-f89c9c7fbd69816147c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-3a0af1ac84d356aa5aa5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-cb71e895cfe7bc33c7f3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e34ef6545e9929437d44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-2c6caffc06ac5d189910View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-7671a5937c7387a50366View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-5902954763c1b2fba606View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023210
KNApSAcK IDNot Available
Chemspider ID4481813
KEGG Compound IDC02658
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6972
PubChem Compound5324279
PDB IDNot Available
ChEBI ID50718
References
Synthesis ReferenceLiu, Wanxing; Zhang, Baoqing; Wang, Weijie; Li, Mingxin. Synthesis of acetaldehyde oxime. Qingdao Huagong Xueyuan Xuebao (1996), 17(3), 273-275.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Skrinjaric-Spoljar M, Burger N, Lovric J: Inhibition of acetylcholinesterase by three new pyridinium compounds and their effect on phosphonylation of the enzyme. J Enzyme Inhib. 1999;14(5):331-41. [PubMed:10488245 ]