Home > Compound List > Compound details
776-99-8 molecular structure
click picture or here to close

1-(3,4-dimethoxyphenyl)propan-2-one

ChemBase ID: 106168
Molecular Formular: C11H14O3
Molecular Mass: 194.22706
Monoisotopic Mass: 194.09429431
SMILES and InChIs

SMILES:
COc1c(OC)cc(CC(=O)C)cc1
Canonical SMILES:
COc1cc(ccc1OC)CC(=O)C
InChI:
InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3
InChIKey:
UMYZWICEDUEWIM-UHFFFAOYSA-N

Cite this record

CBID:106168 http://www.chembase.cn/molecule-106168.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethoxyphenyl)propan-2-one
IUPAC Traditional name
1-(3,4-dimethoxyphenyl)propan-2-one
Synonyms
1-(3,4-dimethoxyphenyl)propan-2-one
(3,4-Dimethoxyphenyl)acetone
1-(3,4-Dimethoxyphenyl)-2-propanone
Methyl veratryl ketone
3,4-Dimethoxyphenylacetone
(3,4-DIMETHOXYPHENYL)ACETONE
3,4-二甲氧基苯丙酮
3,4-二甲氧基苯基丙酮
CAS Number
776-99-8
EC Number
212-285-0
MDL Number
MFCD00008772
Beilstein Number
1107410
PubChem SID
162092912
24848495
PubChem CID
69896

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.4929905  H Acceptors
H Donor LogD (pH = 5.5) 1.625277 
LogD (pH = 7.4) 1.625277  Log P 1.625277 
Molar Refractivity 53.8431 cm3 Polarizability 20.95975 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)
Boiling Point
154-158°C/12mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.115 expand Show data source
1.115 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5358 expand Show data source
n20/D 1.5358(lit.) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
UC1795500 expand Show data source
MSDS Link
Download expand Show data source
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 expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3O)2C6H3CH2COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 141216 external link
Packaging
50 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