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Coniferyl Alcohol
CAS: 458-35-5 | C10H12O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
458-35-5
Molecular Formula:
C10H12O3
Molecular Mass:
180.20 g/mol
Names and Synonyms:
Coniferyl Alcohol
Phenol, 4-(3-hydroxy-1-propen-1-yl)-2-methoxy-
Coniferyl alcohol
2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)-
Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy-
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenol
γ-Hydroxyisoeugenol
3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol
3-(p-Hydroxy-m-methoxyphenyl)-2-propen-1-ol
Coniferol
p-Hydroxy-m-methoxycinnamyl alcohol
3-(4-Hydroxy-3-methoxyphenyl)allyl alcohol
4-(3-Hydroxy-1-propenyl)-2-methoxyphenol
4-Hydroxy-3-methoxycinnamyl alcohol
3-(4-Hydroxy-3-methoxyphenyl)-2-propenol
Identifiers:
SMILES:
COc1cc(C=CCO)ccc1O
InChI:
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3
Key Properties
Boiling Point
164 °C
CAS Common Chemistry
Melting Point
74 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.203 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 164 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=CCO)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JMFRWRFFLBVWSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | Coniferyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.4062999999999997 | RDKit |
| Molar Refractivity | 50.778600000000026 | RDKit |
