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3-Methoxybenzaldehyde
CAS: 591-31-1 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-31-1
Molecular Formula:
C8H8O2
Molecular Mass:
136.15 g/mol
Names and Synonyms:
3-Methoxybenzaldehyde
Benzaldehyde, 3-methoxy-
m-Anisaldehyde
Benzaldehyde, m-methoxy-
3-Methoxybenzaldehyde
m-Methoxybenzaldehyde
NSC 43794
3-Methoxyphenylcarboxaldehyde
Identifiers:
SMILES:
COc1cccc(C=O)c1
InChI:
InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
Key Properties
Boiling Point
231 °C
CAS Common Chemistry
Melting Point
187 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 136.15 g/mol | CAS Common Chemistry |
| 136.14999999999998 g/mol | RDKit | |
| 136.052429496 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.115 g/cm3 @ Temp: 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 |
| Molar Refractivity | 38.38150000000001 | RDKit |
