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Molecule
3-Methoxybenzaldehyde
CAS: 591-31-1 · C8H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-31-1
- Molecular Formula
- C8H8O2
- Molecular Mass
- 136.15 g/mol
Identifiers
CAS Registry Number
591-31-1
SMILES
COc1cccc(C=O)c1
InChI Key
WMPDAIZRQDCGFH-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
Names and Synonyms
- 3-Methoxybenzaldehyde Synonym
- Benzaldehyde, 3-methoxy- Synonym
- m-Anisaldehyde Synonym
- Benzaldehyde, m-methoxy- Synonym
- 3-Methoxybenzaldehyde Synonym
- m-Methoxybenzaldehyde Synonym
- NSC 43794 Synonym
- 3-Methoxyphenylcarboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.115 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 231 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMPDAIZRQDCGFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 3-Methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.5076999999999998 | RDKit |
| 1.5077 | RDKit | |
| Molar Refractivity | 38.38150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 136.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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Quick conversion
MW = 136.15 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8O2.
