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Molecule
Myristicinaldehyde
CAS: 5780-07-4 · C9H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5780-07-4
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
5780-07-4
SMILES
COc1cc(C=O)cc2c1OCO2
InChI Key
LOFRBHZYZCIOJO-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
Names and Synonyms
- Myristicinaldehyde Common Name
- 5-Methoxypiperonal Synonym
- 5-Formyl-7-methoxy-1,3-benzodioxole Synonym
- 7-Methoxybenzo[d][1,3]dioxole-5-carboxaldehyde Synonym
- 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- Synonym
- Benzaldehyde, 3-methoxy-4,5-(methylenedioxy)- Synonym
- 7-Methoxy-1,3-benzodioxole-5-carboxaldehyde Synonym
- Myristicinaldehyde Synonym
- Myristicaldehyde Synonym
- 3-Methoxy-4,5-(methylenedioxy)benzaldehyde Synonym
- 3,4-(Methylenedioxy)-5-methoxybenzaldehyde Synonym
- 5-Methoxy-3,4-(methylenedioxy)benzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.15899999999996 g/mol | RDKit | |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(OC)=C2OCOC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LOFRBHZYZCIOJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | Myristicinaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 1.2363999999999997 | RDKit |
| 1.2364 | RDKit | |
| Molar Refractivity | 44.50450000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 180.042258736 g/mol | RDKit |
| Boiling Point | 110-115 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
