CAS 5436-21-5|4,4-Dimethoxybutan-2-one|2-butanone, 4,4-dimethoxy-|4,4-dimethoxybutan-2-one|3-Oxobutyraldehyde dimethyl acetal|Acetylacetaldehyde dimethyl acetal|3-Ketobutyraldehyde dimethyl acetal|A...

General Information

Structure

Molecular Formula

C₆H₁₂O₃

Molecular Mass

132.15768

Exact Mass

132.07864424

Charge

InChI

InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3

InChIKey

PJCCSZUMZMCWSX-UHFFFAOYSA-N

Canonic Smiles

COC(CC(=O)C)OC

Isomeric Smiles

CC(=O)CC(OC)OC

Calculated Properties

JChem

Acid pKa

17.396196

H Acceptors

H Donor

LogD (pH = 5.5)

0.44807357

LogD (pH = 7.4)

0.44807357

Log P

0.44807357

Molar Refractivity

33.1287

Polarizability

13.281858

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4,4-Dimethoxybutan-2-oneAcetylacetaldehyde dimethyl acetal3-Oxobutyraldehyde dimethyl acetal3-Ketobutyraldehyde dimethyl acetalACETYLACETALDEHYDE DIMETHYLACETALAcetylacetaldehyde dimethylacetal3-氧代丁醛二甲缩醛4,4-二甲氧基-2-丁酮3-Oxobutyraldehyde dimethylacetal4,4-二甲氧基-2-丁酮4,4-Dimethoxy-2-butanone乙酰乙醛缩二甲醇3-丁酮乙酰乙醛二甲缩醛4,4-Dimethoxy-2-butanone3-Oxobutyraldehyde dimethylacetalAcetylacetaldehyde dimethyl acetalAcetoacetaldehyde dimethyl acetal乙酰基乙醛缩二甲醇3-氧代丁醛二甲缩醛

IUPAC name

4,4-dimethoxybutan-2-one

IUPAC Traditional name

2-butanone, 4,4-dimethoxy-

Names and Identifiers

Registration numbers

MDL Number

MFCD00008789

CAS Number

5436-21-5

Beilstein Number

1702372