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Piperonal
CAS: 120-57-0 | C8H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-57-0
Molecular Formula:
C8H6O3
Molecular Weight:
150.13299999999995 g/mol
Names and Synonyms:
Piperonal
2H-1,3-Benzodioxole-5-carbaldehyde
Benzo[d][1,3]dioxol-5-carboxaldehyde
2H-1,3-Benzodioxole-5-carboxaldehyde
Benzo[d][1,3]dioxole-5-carbaldehyde
Benzo[1,3]dioxole-5-carbaldehyde
Benzo[d][1,3]dioxole-5-carboxaldehyde
NSC 26826
2H-Benzo[3,4-d]-1,3-dioxolan-5-ylformaldehyde
5-Formyl-1,3-benzodioxolane
5-Formylbenzodioxole
3,4-Dimethylenedioxybenzaldehyde
Geliotropin
5-Formyl-1,3-benzodioxole
3,4-(Methylenedioxy)benzaldehyde
Piperonylaldehyde
3,4-Dihydroxybenzaldehyde methylene ketal
Protocatechuic aldehyde methylene ether
Piperonaldehyde
Heliotropine
Heliotropin
Piperonal
1,3-Benzodioxole-5-carboxaldehyde
Identifiers:
SMILES:
O=Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 150.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Piperonal None | Legacy Database |
| cas-boiling-point | 263 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C2OCOC2=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=SATCULPHIDQDRE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 37 °C None | Legacy Database |
| cas-name | 1,3-Benzodioxole-5-carboxaldehyde None | Legacy Database |
| wikipedia-name | Piperonal None | Legacy Database |
| LogP | 1.2278 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 150.13299999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 150.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.95250000000001 | RDKit |
