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Molecule
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
Identifiers
CAS Registry Number
458-35-5
SMILES
COc1cc(C=CCO)ccc1O
InChI Key
JMFRWRFFLBVWSI-UHFFFAOYSA-N
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
Names and Synonyms
- Coniferyl Alcohol Common Name
- Phenol, 4-(3-hydroxy-1-propen-1-yl)-2-methoxy- Synonym
- Coniferyl alcohol Synonym
- 2-Propen-1-ol, 3-(4-hydroxy-3-methoxyphenyl)- Synonym
- Phenol, 4-(3-hydroxy-1-propenyl)-2-methoxy- Synonym
- 4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenol Synonym
- γ-Hydroxyisoeugenol Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol Synonym
- 3-(p-Hydroxy-m-methoxyphenyl)-2-propen-1-ol Synonym
- Coniferol Synonym
- p-Hydroxy-m-methoxycinnamyl alcohol Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)allyl alcohol Synonym
- 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol Synonym
- 4-Hydroxy-3-methoxycinnamyl alcohol Synonym
- 3-(4-Hydroxy-3-methoxyphenyl)-2-propenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.203 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 |
| 1.4063 | RDKit | |
| Molar Refractivity | 50.778600000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
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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MW = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
