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563-83-7 molecular structure
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2-methylpropanamide

ChemBase ID: 64745
Molecular Formular: C4H9NO
Molecular Mass: 87.12036
Monoisotopic Mass: 87.06841391
SMILES and InChIs

SMILES:
CC(C(=O)N)C
Canonical SMILES:
CC(C(=O)N)C
InChI:
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
InChIKey:
WFKAJVHLWXSISD-UHFFFAOYSA-N

Cite this record

CBID:64745 http://www.chembase.cn/molecule-64745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpropanamide
IUPAC Traditional name
isobutyramide
Synonyms
Isobutyramide
2-Methylpropionamide
Isobutyramide
2-methylpropanamide
2-甲基丙酰胺
异丁酰胺
CAS Number
563-83-7
EC Number
209-265-9
MDL Number
MFCD00008019
PubChem SID
24848653
162030484
PubChem CID
68424
CHEMBL
352219
Chemspider ID
61707
Unique Ingredient Identifier
82UOE7B38Z
Wikipedia Title
Isobutyramide

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.913713  H Acceptors
H Donor LogD (pH = 5.5) 0.21323375 
LogD (pH = 7.4) 0.2132338  Log P 0.2132338 
Molar Refractivity 23.6673 cm3 Polarizability 9.313932 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127 - 129°C expand Show data source
127-129°C expand Show data source
127-131 °C(lit.) expand Show data source
Boiling Point
216-220 °C(lit.) expand Show data source
216-220°C expand Show data source
Density
1.013 expand Show data source
1.013 g/mL at 25 °C(lit.) expand Show data source
Hydrophobicity(logP)
-0.276 expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
TX1475000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
(CH3)2CHCONH2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 144436 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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