Standard Compound Records

Database Entry: cq_01625

2D-Structure

3D-Structure

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Basic Information

Name:Acetaldehyde oxime;Acetaldoxime;Aldoxime
Synonyms:Acetaldehyde oxime;Acetaldoxime;Aldoxime;107-29-9;4-01-00-03121 (Beilstein Handbook Reference);ACETALDEHYDE OXIME;AI3-52258;Acetaldehyde oxime [UN2332] [Flammable liquid];Acetaldehyde, oxime;BRN 1209252;CCRIS 1379;EINECS 203-479-6;Ethanal oxime;Ethylidenehydroxylamine;HSDB 2662;Hydroiminoethane;NSC 4974;UN2332;USAF AM-5;acetaldoxime;N-ethylidenehydroxylamine;acetaldehyde oxime;(1E)-acetaldehyde oxime;(1E)-ethanal oxime;(NE)-N-ethylidenehydroxylamine
Molecular Weight:59.0672
Formula:C2H5NO
CAS:107-29-9
Isomeric SMILES:CC=NO
Canonical SMILES:CC=NO
InChI:InChI=1/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
Experimental Water Solubility:
Predicted Water Solubility:177 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 55.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.13 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.15 [Predicted by ALOGPS]; 0.577 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02658
PubChem SID:150968
PubChem CID:7863
ChemIDplus:000107299
CHEBI:28465
HMDB:|HMDB03656|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00445 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1978,3,4,51117.2N_AN_A15.0
2C3869,7,222148.0N_AN_A148.2
3N758,633N_AN_AN_AN_A
4O647,144N_AN_AN_AN_A
5H339N_AN_A1.9N_AN_AN_A
6H439N_AN_A1.9N_AN_AN_A
7H539N_AN_A1.9N_AN_AN_A
8H228N_AN_A7.1N_AN_AN_A
9H116N_AN_A11.25N_AN_AN_A

Mass Spectra related

C12N14 Mass data:59.0371137878
C13N14 Mass data:61.0438234634
C12N15 Mass data:60.034148681
C13N15 Mass data:62.0408583566

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:Fridge C UW Box 3 D4
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: