CAS 1131-62-0|3',4'-Dimethoxyacetophenone|1-(3,4-Dimethoxyphenyl)ethan-1-one|1-(3,4-dimethoxyphenyl)ethan-1-one|3,4-DIMETHOXYACETOPHENONE|1-(3,4-dimethoxyphenyl)ethanone|3′,4′-二甲氧基苯乙酮|3′,4...

General Information

Structure

Molecular Formula

C₁₀H₁₂O₃

Molecular Mass

180.20048

Exact Mass

180.07864424

Charge

InChI

InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3

InChIKey

IQZLUWLMQNGTIW-UHFFFAOYSA-N

Canonic Smiles

COc1cc(ccc1OC)C(=O)C

Isomeric Smiles

O=C(c1ccc(c(c1)OC)OC)C

Calculated Properties

JChem

LogD (pH = 7.4)

1.22

LogD (pH = 5.5)

1.22

Log P

1.22

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

16.15

Polar Surface Area

35.53

Polarizability

18.92

Molar Refractivity

49.39

LOG S

-1.82

Data Source

Names and Identifiers

Synonyms

3',4'-Dimethoxyacetophenone1-(3,4-Dimethoxyphenyl)ethan-1-one3,4-DIMETHOXYACETOPHENONE3′,4′-二甲氧基苯乙酮3′,4′-Dimethoxyacetophenone3',4'-Dimethoxyacetophenone3',4'-二甲氧基苯乙酮Acetoveratrone3,4-dimethoxyphenylacetalacetoveratrone3,4-dimethoxyphenyl methyl ketone3',4'-dimethoxyacetophenone

IUPAC name

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

IUPAC Traditional name

1-(3,4-dimethoxyphenyl)ethanone

Names and Identifiers

Registration numbers

EC Number

214-468-0

MDL Number

MFCD00008737

Beilstein Number

781213