chempirical

Dulcinyl

C11H12O3CAS 55418-52-5192.21 g/mol

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OOO
AcetalEtherKetone

Properties

Molecular formula
C11H12O3
Molar mass
192.21 g/mol
Exact mass
192.0786 Da
Melting point
55 °C
Boiling point
163 °C (at 16 Torr)
logP
1.94Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
55418-52-5
SMILES
CC(=O)CCc1ccc2c(c1)OCO2
InChIKey
TZJLGGWGVLADDN-UHFFFAOYSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 2-Butanone, 4-(1,3-benzodioxol-5-yl)-
  • 2-Butanone, 4-[3,4-(methylenedioxy)phenyl]-
  • 4-(1,3-Benzodioxol-5-yl)-2-butanone
  • 4-(3,4-Methylenedioxyphenyl)-2-butanone
  • 5-(3-Oxobutyl)-1,3-benzodioxole
  • NSC 405365
  • Cassione
  • Piperonyl acetone
  • 4-(Benzo[d][1,3]dioxol-5-yl)butan-2-one

Work with Dulcinyl

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Methylenedioxyphenylpropan-2-one4676-39-571 % similar 1,3-Benzodioxole-5-propanoic acid2815-95-463 % similar Zingerone122-48-557 % similar Piperonyl acetate326-61-455 % similar 4-(4-Methoxyphenyl)-2-butanone104-20-153 % similar Benzylacetone2550-26-751 % similar 1,3-Benzodioxole-5-ethanamine1484-85-151 % similar Raspberry ketone5471-51-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Dehydrozingerone1080-12-2 Helional1205-17-0 Ethyl 3-phenylglycidate121-39-1 (3-Methoxyphenyl)methyl 2-propenoate144261-46-1 δ-Oxobenzenepentanoic acid1501-05-9 1-(4-Methoxyphenyl)cyclopropanecarboxylic acid16728-01-1 5,6-Dimethoxy-1-indanone2107-69-9 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-9

Elsewhere

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