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2-Methoxycinnamaldehyde
CAS: 1504-74-1 | C10H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1504-74-1
Molecular Formula:
C10H10O2
Molecular Mass:
162.19 g/mol
Names and Synonyms:
2-Methoxycinnamaldehyde
2-Propenal, 3-(2-methoxyphenyl)-
Cinnamaldehyde, o-methoxy-
3-(2-Methoxyphenyl)-2-propenal
o-Methoxycinnamaldehyde
2-Methoxycinnamaldehyde
o-Methoxycinnamic aldehyde
NSC 114599
3-(2-Methoxyphenyl)propenal
3-(2-Methoxyphenyl)acrylaldehyde
Identifiers:
SMILES:
COc1ccccc1C=CC=O
InChI:
InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3
Key Properties
Boiling Point
165-167 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
44-45 °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 | 162.19 g/mol | CAS Common Chemistry |
| 162.188 g/mol | RDKit | |
| 162.06807956 g/mol | RDKit | |
| Boiling Point | 165-167 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KKVZAVRSVHUSPL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Name | 2-Methoxycinnamaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.9072999999999998 | RDKit |
| Molar Refractivity | 48.09200000000002 | RDKit |
