Home > Compound List > Compound details
2142-71-4 molecular structure
click picture or here to close

1-(2,3-dimethylphenyl)ethan-1-one

ChemBase ID: 180048
Molecular Formular: C10H12O
Molecular Mass: 148.20168
Monoisotopic Mass: 148.088815
SMILES and InChIs

SMILES:
C(=O)(C)c1c(c(ccc1)C)C
Canonical SMILES:
CC(=O)c1cccc(c1C)C
InChI:
InChI=1S/C10H12O/c1-7-5-4-6-10(8(7)2)9(3)11/h4-6H,1-3H3
InChIKey:
YXJIYJZHAPHBHG-UHFFFAOYSA-N

Cite this record

CBID:180048 http://www.chembase.cn/molecule-180048.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,3-dimethylphenyl)ethan-1-one
IUPAC Traditional name
1-(2,3-dimethylphenyl)ethanone
Synonyms
2',3'-Dimethylacetophenone
1-(2,3-dimethylphenyl)ethan-1-one
CAS Number
2142-71-4
MDL Number
MFCD03844735
PubChem SID
164235958
PubChem CID
16505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.226807  H Acceptors
H Donor LogD (pH = 5.5) 2.5577362 
LogD (pH = 7.4) 2.5577362  Log P 2.5577362 
Molar Refractivity 46.5432 cm3 Polarizability 17.606134 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.529 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

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