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66899-02-3 molecular structure
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4,4-dimethylpyrrolidin-2-one

ChemBase ID: 44625
Molecular Formular: C6H11NO
Molecular Mass: 113.15764
Monoisotopic Mass: 113.08406398
SMILES and InChIs

SMILES:
N1C(=O)CC(C1)(C)C
Canonical SMILES:
O=C1NCC(C1)(C)C
InChI:
InChI=1S/C6H11NO/c1-6(2)3-5(8)7-4-6/h3-4H2,1-2H3,(H,7,8)
InChIKey:
HGVPKAGCVCGRDQ-UHFFFAOYSA-N

Cite this record

CBID:44625 http://www.chembase.cn/molecule-44625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-dimethylpyrrolidin-2-one
IUPAC Traditional name
4,4-dimethylpyrrolidin-2-one
Synonyms
4,4-Dimethyl-2-pyrrolidinone
4,4-Dimethyl-2-pyrrolidinone
CAS Number
66899-02-3
MDL Number
MFCD09864496
PubChem SID
162049388
PubChem CID
637593

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.961264  H Acceptors
H Donor LogD (pH = 5.5) 0.16336435 
LogD (pH = 7.4) 0.16336437  Log P 0.16336438 
Molar Refractivity 31.1276 cm3 Polarizability 12.265093 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
38 - 40 °C expand Show data source
38-40°C expand Show data source
38-40°C expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
>97% expand Show data source
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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