Home > Compound List > Compound details
386-25-62 molecular structure
click picture or here to close

1-(2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one

ChemBase ID: 149053
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
Cc1c[nH]c(c1C(=O)C)C
Canonical SMILES:
CC(=O)c1c(C)c[nH]c1C
InChI:
InChI=1S/C8H11NO/c1-5-4-9-6(2)8(5)7(3)10/h4,9H,1-3H3
InChIKey:
VGZCKCJMYREIKA-UHFFFAOYSA-N

Cite this record

CBID:149053 http://www.chembase.cn/molecule-149053.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one
IUPAC Traditional name
1-(2,4-dimethyl-1H-pyrrol-3-yl)ethanone
Synonyms
3-Acetyl-2,4-dimethylpyrrole
3-Acetyl-2,4-diMethylpyrrole
1-(2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one
3-乙酰基-2,4-二甲基吡咯
CAS Number
386-25-62
2386-25-6
EC Number
219-197-1
MDL Number
MFCD00005221
PubChem SID
162243222
24890547
PubChem CID
15163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.793109  H Acceptors
H Donor LogD (pH = 5.5) 1.3237602 
LogD (pH = 7.4) 1.3237602  Log P 1.3237602 
Molar Refractivity 41.4105 cm3 Polarizability 15.300937 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136-139 °C(lit.) expand Show data source
137 - 139°C expand Show data source
Hydrophobicity(logP)
1.593 expand Show data source
RTECS
OB2885000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
null% expand Show data source
Empirical Formula (Hill Notation)
C8H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A14804 external link
Packaging
1 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