Home > Compound List > Compound details
625-77-4 molecular structure
click picture or here to close

N-acetylacetamide

ChemBase ID: 107028
Molecular Formular: C4H7NO2
Molecular Mass: 101.10388
Monoisotopic Mass: 101.04767847
SMILES and InChIs

SMILES:
CC(=O)NC(=O)C
Canonical SMILES:
CC(=O)NC(=O)C
InChI:
InChI=1S/C4H7NO2/c1-3(6)5-4(2)7/h1-2H3,(H,5,6,7)
InChIKey:
ZSBDPRIWBYHIAF-UHFFFAOYSA-N

Cite this record

CBID:107028 http://www.chembase.cn/molecule-107028.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-acetylacetamide
IUPAC Traditional name
diacetamide
Synonyms
BISACETYLAMINE
Diacetamide
二乙酰基胺
CAS Number
625-77-4
EC Number
210-910-1
MDL Number
MFCD00008679
PubChem SID
162094259
24893988
PubChem CID
12263

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12263 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.873166  H Acceptors
H Donor LogD (pH = 5.5) -1.0416802 
LogD (pH = 7.4) -1.0416945  Log P -1.04168 
Molar Refractivity 24.0318 cm3 Polarizability 9.448477 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75.5-76.5 °C(lit.) expand Show data source
Boiling Point
222-223 °C(lit.) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3CO)2NH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202285 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D5950 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle