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127-06-0 molecular structure
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N-(propan-2-ylidene)hydroxylamine

ChemBase ID: 110519
Molecular Formular: C3H7NO
Molecular Mass: 73.09378
Monoisotopic Mass: 73.05276385
SMILES and InChIs

SMILES:
CC(=NO)C
Canonical SMILES:
ON=C(C)C
InChI:
InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3
InChIKey:
PXAJQJMDEXJWFB-UHFFFAOYSA-N

Cite this record

CBID:110519 http://www.chembase.cn/molecule-110519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(propan-2-ylidene)hydroxylamine
IUPAC Traditional name
acetone oxime
Synonyms
Acetoxime
2-Propanone oxime
Propan-2-one oxime
acetone oxime
ACETOXIME
Acetone oxime
丙酮肟
CAS Number
127-06-0
EC Number
204-820-1
MDL Number
MFCD00002118
Beilstein Number
1560146
Merck Index
1475
PubChem SID
162096512
24890499
PubChem CID
67180

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.821526  H Acceptors
H Donor LogD (pH = 5.5) 0.11338094 
LogD (pH = 7.4) 0.11571237  Log P 0.115759596 
Molar Refractivity 20.0165 cm3 Polarizability 7.6842756 Å3
Polar Surface Area 32.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-61 °C expand Show data source
60 - 63°C expand Show data source
60-63 °C(lit.) expand Show data source
60-63°C expand Show data source
Boiling Point
133-135°C expand Show data source
135 °C(lit.) expand Show data source
Flash Point
60°C(140°F) expand Show data source
Density
0.901 expand Show data source
0.901 g/mL at 25 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.122 expand Show data source
RTECS
AL6825000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
UN1325 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
11 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Hazard statements
H228 expand Show data source
GHS Precautionary statements
P210-P241-P280-P240-P370+P378A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2C=NOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215383 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - A10507 external link
Packaging
100, 500 g in poly bottle

REFERENCES

REFERENCES

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  • • Aldehydes and ketones can be converted to their oximes in high yield by an exchange process involving heating with acetone oxime in acetic acid at 110o: J. Prakt. Chem., 331, 870 (1989).
  • • N-Protected form of hydroxylamine. For O-alkylation with sodium bromoacetate, and acid hydrolysis to O-carboxymethylhydroxylamine hydrochloride, see: Org. Synth. Coll., 3, 172 (1955).
  • • For use of this and other simple oximes in the formation, by DCC-coupling, of active esters of N-protected oligopeptides, which react with C-protected amino acids to give peptides in high yield, see: Chem. Pharm. Bull., 17, 2937 (1969). See Appendix 6.
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PATENTS

PATENTS

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INTERNET

INTERNET

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