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Coniferyl Aldehyde
CAS: 458-36-6 | C10H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
458-36-6
Molecular Formula:
C10H10O3
Molecular Mass:
178.19 g/mol
Names and Synonyms:
Coniferyl Aldehyde
2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-
Cinnamaldehyde, 4-hydroxy-3-methoxy-
3-(4-Hydroxy-3-methoxyphenyl)-2-propenal
Coniferaldehyde
Ferulaldehyde
p-Coniferaldehyde
4-Hydroxy-3-methoxycinnamaldehyde
Coniferyl aldehyde
3-Methoxy-4-hydroxycinnamaldehyde
3-(4-Hydroxy-3-methoxyphenyl)acrolein
Ferulyl aldehyde
2-Methoxy-4-(3-oxo-1-propenyl)phenol
4-Hydroxy-3-methoxyzimtaldehyde
3-(4-Hydroxy-3-methoxyphenyl)propenal
Ferulic aldehyde
Identifiers:
SMILES:
COc1cc(C=CC=O)ccc1O
InChI:
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
Key Properties
Boiling Point
169 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
84 °C
CAS Common Chemistry
Density
1.16 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 | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.06299418 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1562 g/cm3 @ Temp: 101.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coniferyl_aldehyde | CAS Common Chemistry |
| Boiling Point | 169 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC1=CC=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DKZBBWMURDFHNE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | Coniferaldehyde | CAS Common Chemistry |
| Coniferyl aldehyde | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.6129 | RDKit |
| Molar Refractivity | 49.75680000000002 | RDKit |
