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Piperonal
CAS: 120-57-0 | C8H6O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
120-57-0
Molecular Formula:
C8H6O3
Molecular Mass:
150.13 g/mol
Names and Synonyms:
Piperonal
1,3-Benzodioxole-5-carboxaldehyde
Piperonal
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
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
Key Properties
Boiling Point
263 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
37 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999995 g/mol | RDKit | |
| 150.031694052 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piperonal | CAS Common Chemistry |
| Boiling Point | 263 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SATCULPHIDQDRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37 °C | CAS Common Chemistry |
| Name | 1,3-Benzodioxole-5-carboxaldehyde | CAS Common Chemistry |
| Piperonal | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.2278 | RDKit |
| Molar Refractivity | 37.95250000000001 | RDKit |
