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766-36-9 molecular structure
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3-ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one

ChemBase ID: 75197
Molecular Formular: C7H11NO
Molecular Mass: 125.16834
Monoisotopic Mass: 125.08406398
SMILES and InChIs

SMILES:
O=C1C(=C(CN1)C)CC
Canonical SMILES:
CCC1=C(C)CNC1=O
InChI:
InChI=1S/C7H11NO/c1-3-6-5(2)4-8-7(6)9/h3-4H2,1-2H3,(H,8,9)
InChIKey:
YCTNTSVMJWIYTQ-UHFFFAOYSA-N

Cite this record

CBID:75197 http://www.chembase.cn/molecule-75197.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one
IUPAC Traditional name
3-ethyl-4-methyl-1,5-dihydropyrrol-2-one
Synonyms
3-Ethyl-4-methyl-3-pyrrolin-2-one
3-Ethyl-4-methyl-3-pyrrolin-2-one
3-Ethyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one
3-乙基-4-甲基-3-吡咯啉-2-酮
CAS Number
766-36-9
MDL Number
MFCD00173861
PubChem SID
24879585
162040115
PubChem CID
854146

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.037819  H Acceptors
H Donor LogD (pH = 5.5) 0.6576015 
LogD (pH = 7.4) 0.65760195  Log P 0.6576021 
Molar Refractivity 36.4373 cm3 Polarizability 13.860147 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
100-104 °C(lit.) expand Show data source
100-104°C expand Show data source
100-104°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
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
98% expand Show data source
Empirical Formula (Hill Notation)
C7H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556815 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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