Home > Compound List > Compound details
829-20-9 molecular structure
click picture or here to close

1-(2,4-dimethoxyphenyl)ethan-1-one

ChemBase ID: 52390
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
C(=O)(C)c1c(cc(cc1)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1C(=O)C
InChI:
InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3
InChIKey:
VQTDPCRSXHFMOL-UHFFFAOYSA-N

Cite this record

CBID:52390 http://www.chembase.cn/molecule-52390.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dimethoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2,4-dimethoxyphenyl)ethanone
Synonyms
2',4'-Dimethoxyacetophenone
1-(2,4-Dimethoxyphenyl)ethan-1-one
4-Acetylresorcinol dimethyl ether
2,4-DIMETHOXYACETOPHENONE
2',4'-Dimethoxyacetophenone
Resacetophenone dimethyl ether
2′,4′-Dimethoxyacetophenone
1-(2,4-dimethoxyphenyl)ethanone
2',4'-二甲氧基苯乙酮
2,4-二甲氧基乙酰苯
2′,4′-二甲氧基苯乙酮
CAS Number
829-20-9
EC Number
212-587-2
MDL Number
MFCD00008727
Beilstein Number
511947
PubChem SID
24864034
162057153
24893401
PubChem CID
70016

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.812926  H Acceptors
H Donor LogD (pH = 5.5) 1.2155508 
LogD (pH = 7.4) 1.2155508  Log P 1.2155508 
Molar Refractivity 49.3872 cm3 Polarizability 19.10362 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-40 °C expand Show data source
37-40 °C(lit.) expand Show data source
37-41°C expand Show data source
39-41°C expand Show data source
39-41°C expand Show data source
Boiling Point
287-289°C expand Show data source
287-289°C expand Show data source
288 °C(lit.) expand Show data source
288°C expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3O)2C6H3COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202037 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D129402 external link
Packaging
25 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