chempirical

Heliotropyl acetone

C11H10O3CAS 3160-37-0190.20 g/mol

Open in Covalent MOL file
OOO
AcetalAlkeneEtherKetone

Properties

Molecular formula
C11H10O3
Molar mass
190.20 g/mol
Exact mass
190.0630 Da
Melting point
111 °C
logP
2.02Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
3160-37-0
SMILES
CC(=O)C=Cc1ccc2c(c1)OCO2
InChIKey
XIYPXOFSURQTTJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3

Weigh it out

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

Names and synonyms

10 names
  • 3-Buten-2-one, 4-(1,3-benzodioxol-5-yl)-
  • 3-Buten-2-one, 4-[3,4-(methylenedioxy)phenyl]-
  • 4-(1,3-Benzodioxol-5-yl)-3-buten-2-one
  • Piperonylideneacetone
  • 5-(3-Oxo-1-butenyl)-1,3-benzodioxole
  • Piperonalacetone
  • 4-(3,4-Methylenedioxyphenyl)-3-buten-2-one
  • 3,4-(Methylenedioxy)benzalacetone
  • NSC 217304
  • NSC 407384

Work with Heliotropyl acetone

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′-Methylenedioxycinnamic acid2373-80-064 % similar Isosafrole120-58-158 % similar Dehydrozingerone1080-12-256 % similar 5-(1,3-Benzodioxol-5-yl)penta-2,4-dienal83047-59-053 % similar Piperonal120-57-051 % similar 5-(1,3-Benzodioxol-5-yl)-1-(1-piperidinyl)-2,4-pentadien-1-one7780-20-350 % similar Piperine94-62-250 % similar 5-(2-Nitroethenyl)-1,3-benzodioxole1485-00-349 % similar

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

Same formula

(2E)-4-(4-Methylphenyl)-4-oxobut-2-enoic acid20972-36-5 7-Methoxy-4-methylcoumarin2555-28-4 7-Ethoxycoumarin31005-02-4 2-Benzofurancarboxylic acid ethyl ester3199-61-9 4-Ethoxycoumarin35817-27-7 1-(7-Methoxy-2-benzofuranyl)ethanone43071-52-9 6-Methoxy-4-methylcoumarin6295-35-8 Methyl 3-(4-formylphenyl)-2-propenoate7560-50-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook