CAS 3160-37-0|CAS 55418-52-5|4-(3,4-Methylenedioxy)phenyl-2-butanone|4-(2H-1,3-benzodioxol-5-yl)butan-2-one|piperonyl acetone|4-(3,4-亚甲基双氧)苯基-2-丁酮|3,4-(Methylenedioxy)benzylacetone|4-(1,3-...

General Information

Structure

Molecular Formula

C₁₁H₁₂O₃

Molecular Mass

192.21118

Exact Mass

192.07864424

Charge

InChI

InChI=1S/C11H12O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h4-6H,2-3,7H2,1H3

InChIKey

TZJLGGWGVLADDN-UHFFFAOYSA-N

Canonic Smiles

CC(=O)CCc1ccc2c(c1)OCO2

Isomeric Smiles

CC(=O)CCc1ccc2OCOc2c1

Calculated Properties

JChem

Acid pKa

19.591524

H Acceptors

H Donor

LogD (pH = 5.5)

2.0084217

LogD (pH = 7.4)

2.0084217

Log P

2.0084217

Molar Refractivity

51.2846

Polarizability

20.234234

Polar Surface Area

35.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

4-(3,4-Methylenedioxy)phenyl-2-butanone4-(3,4-亚甲基双氧)苯基-2-丁酮3,4-(Methylenedioxy)benzylacetone4-(1,3-Benzodioxol-5-yl)-2-butanonePIPERONYLIDENEACETONE4-(benzo[d][1,3]dioxol-5-yl)butan-2-one胡椒基丙酮4-(3,4-亚甲基二氧苯基)-2-丁酮Piperonyl acetone4-(3,4-Methylenedioxyphenyl)-2-butanone

IUPAC name

4-(2H-1,3-benzodioxol-5-yl)butan-2-one

IUPAC Traditional name

piperonyl acetone

Names and Identifiers

Registration numbers

CAS Number

3160-37-055418-52-5

PubChem CID

62098

PubChem SID

16209618624901269