chempirical

Piperonal

C8H6O3CAS 120-57-0150.13 g/mol

Open in Covalent MOL file
OOO
AcetalAldehydeEther

Properties

Molecular formula
C8H6O3
Molar mass
150.13 g/mol
Exact mass
150.0317 Da
Melting point
37 °C
Boiling point
263 °C
Water solubility
slightly soluble
logP
1.23Crippen estimate
Polar surface area
35.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 2,063 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
120-57-0
SMILES
O=Cc1ccc2c(c1)OCO2
InChIKey
SATCULPHIDQDRE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

Weigh it out

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Names and synonyms

21 names · show all
  • 1,3-Benzodioxole-5-carboxaldehyde
  • Heliotropin
  • Heliotropine
  • Piperonaldehyde
  • Protocatechuic aldehyde methylene ether
  • 3,4-Dihydroxybenzaldehyde methylene ketal
  • Piperonylaldehyde
  • 3,4-(Methylenedioxy)benzaldehyde
  • 5-Formyl-1,3-benzodioxole
  • Geliotropin
  • 3,4-Dimethylenedioxybenzaldehyde
  • 5-Formylbenzodioxole
  • 5-Formyl-1,3-benzodioxolane
  • 2H-Benzo[3,4-d]-1,3-dioxolan-5-ylformaldehyde
  • NSC 26826
  • Benzo[d][1,3]dioxole-5-carboxaldehyde
  • Benzo[1,3]dioxole-5-carbaldehyde
  • Benzo[d][1,3]dioxole-5-carbaldehyde
  • 2H-1,3-Benzodioxole-5-carboxaldehyde
  • Benzo[d][1,3]dioxol-5-carboxaldehyde
  • 2H-1,3-Benzodioxole-5-carbaldehyde

Work with Piperonal

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2,3-Dihydro-1,4-benzodioxin-6-carbaldehyde29668-44-878 % similar 3,4-Diethoxybenzaldehyde2029-94-970 % similar 3,4-Bis(benzyloxy)benzaldehyde5447-02-964 % similar 5-(1,3-Benzodioxol-5-yl)penta-2,4-dienal83047-59-061 % similar Isosafrole120-58-158 % similar 3-Ethoxy-4-methoxybenzaldehyde1131-52-857 % similar 4-Ethoxy-3-methoxybenzaldehyde120-25-257 % similar Veratraldehyde120-14-955 % similar

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

Same formula

2-Carboxybenzaldehyde119-67-5 Homogentisic acid lactone2688-48-4 4-Hydroxyisophthalaldehyde3328-70-9 5-Hydroxyphthalide55104-35-3 Phenylglyoxylic acid611-73-4 3-Formylbenzoic acid619-21-6 4-Carboxybenzaldehyde619-66-9 6-Hydroxy-2H-benzofuran-3-one6272-26-0

Elsewhere

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