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6830-83-7 molecular structure
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N,2,2-trimethylpropanamide

ChemBase ID: 112684
Molecular Formular: C6H13NO
Molecular Mass: 115.17352
Monoisotopic Mass: 115.09971404
SMILES and InChIs

SMILES:
CNC(=O)C(C)(C)C
Canonical SMILES:
CNC(=O)C(C)(C)C
InChI:
InChI=1S/C6H13NO/c1-6(2,3)5(8)7-4/h1-4H3,(H,7,8)
InChIKey:
QMKKJBRRKIKWFK-UHFFFAOYSA-N

Cite this record

CBID:112684 http://www.chembase.cn/molecule-112684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,2,2-trimethylpropanamide
IUPAC Traditional name
N,2,2-trimethylpropanamide
Synonyms
N-METHYL PIVALAMIDE
N,2,2-Trimethylpropionamide
N-Methylpivalamide
N-Methyltrimethylacetamide
N,2,2-三甲基丙酰胺
N-甲基棕榈酰胺
N-甲基三甲基乙酰胺
CAS Number
6830-83-7
MDL Number
MFCD00043643
Beilstein Number
1744142
PubChem SID
24868630
162097875
PubChem CID
138844

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138844 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.535982  H Acceptors
H Donor LogD (pH = 5.5) 0.9929241 
LogD (pH = 7.4) 0.99292415  Log P 0.99292415 
Molar Refractivity 33.065 cm3 Polarizability 12.988816 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-91 °C(lit.) expand Show data source
89-93°C expand Show data source
Boiling Point
105-110°C/15mm 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
TSCA Listed
expand Show data source
Purity
96% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)3CCONHCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05225277 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 451452 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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