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Molecule
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
Identifiers
CAS Registry Number
458-36-6
SMILES
COc1cc(C=CC=O)ccc1O
InChI Key
DKZBBWMURDFHNE-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
Names and Synonyms
- Coniferyl Aldehyde Common Name
- 2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)- Synonym
- Cinnamaldehyde, 4-hydroxy-3-methoxy- Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)-2-propenal Synonym
- Coniferaldehyde Synonym
- Ferulaldehyde Synonym
- p-Coniferaldehyde Synonym
- 4-Hydroxy-3-methoxycinnamaldehyde Synonym
- Coniferyl aldehyde Synonym
- 3-Methoxy-4-hydroxycinnamaldehyde Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)acrolein Synonym
- Ferulyl aldehyde Synonym
- 2-Methoxy-4-(3-oxo-1-propenyl)phenol Synonym
- 4-Hydroxy-3-methoxyzimtaldehyde Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)propenal Synonym
- Ferulic aldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.18699999999998 g/mol | RDKit | |
| 178.187 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1562 g/cm3 @ 101.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coniferyl_aldehyde | 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 178.06299418 g/mol | RDKit |
| Boiling Point | 169 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 178.19 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O3.
