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Molecule
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 Mass
- 150.13 g/mol
Identifiers
CAS Registry Number
120-57-0
SMILES
O=Cc1ccc2c(c1)OCO2
InChI Key
SATCULPHIDQDRE-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
Names and Synonyms
- Piperonal Common Name
- 1,3-Benzodioxole-5-carboxaldehyde Synonym
- Piperonal Synonym
- Heliotropin Synonym
- Heliotropine Synonym
- Piperonaldehyde Synonym
- Protocatechuic aldehyde methylene ether Synonym
- 3,4-Dihydroxybenzaldehyde methylene ketal Synonym
- Piperonylaldehyde Synonym
- 3,4-(Methylenedioxy)benzaldehyde Synonym
- 5-Formyl-1,3-benzodioxole Synonym
- Geliotropin Synonym
- 3,4-Dimethylenedioxybenzaldehyde Synonym
- 5-Formylbenzodioxole Synonym
- 5-Formyl-1,3-benzodioxolane Synonym
- 2H-Benzo[3,4-d]-1,3-dioxolan-5-ylformaldehyde Synonym
- NSC 26826 Synonym
- Benzo[d][1,3]dioxole-5-carboxaldehyde Synonym
- Benzo[1,3]dioxole-5-carbaldehyde Synonym
- Benzo[d][1,3]dioxole-5-carbaldehyde Synonym
- 2H-1,3-Benzodioxole-5-carboxaldehyde Synonym
- Benzo[d][1,3]dioxol-5-carboxaldehyde Synonym
- 2H-1,3-Benzodioxole-5-carbaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.13 g/mol | CAS Common Chemistry |
| 150.13299999999995 g/mol | RDKit | |
| 150.133 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piperonal | 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 150.031694052 g/mol | RDKit |
| Boiling Point | 263 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 150.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O3.
