Home > Compound List > Compound details
3637-01-2 molecular structure
click picture or here to close

1-(3,4-dimethylphenyl)ethan-1-one

ChemBase ID: 33655
Molecular Formular: C10H12O
Molecular Mass: 148.20168
Monoisotopic Mass: 148.088815
SMILES and InChIs

SMILES:
c1(cc(c(cc1)C)C)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(c(c1)C)C
InChI:
InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3H3
InChIKey:
WPRAXAOJIODQJR-UHFFFAOYSA-N

Cite this record

CBID:33655 http://www.chembase.cn/molecule-33655.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethylphenyl)ethan-1-one
IUPAC Traditional name
1-(3,4-dimethylphenyl)ethanone
Synonyms
2,4-DIMETHYLACETOPHENONE
3′,4′-Dimethylacetophenone
1-(3,4-Dimethylphenyl)ethanone
3',4'-Dimethylacetophenone
3′,4′-二甲基苯乙酮
3',4'-二甲基苯乙酮
CAS Number
3637-01-2
89-74-7
EC Number
222-859-2
MDL Number
MFCD00008743
Beilstein Number
907053
PubChem SID
160996962
24848314
PubChem CID
77193

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.263882  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 17.605307 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
242-243°C expand Show data source
243 °C(lit.) expand Show data source
Flash Point
102°C(215°F) expand Show data source
103 °C expand Show data source
217.4 °F expand Show data source
Density
1.001 g/mL at 25 °C(lit.) expand Show data source
1.002 expand Show data source
Refractive Index
1.5380 expand Show data source
n20/D 1.538(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2C6H3COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202365 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 137235 external link
Packaging
25, 100 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