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4-Ethylguaiacol
CAS: 2785-89-9 | C9H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2785-89-9
Molecular Formula:
C9H12O2
Molecular Mass:
152.19 g/mol
Names and Synonyms:
4-Ethylguaiacol
Phenol, 4-ethyl-2-methoxy-
Guaiacol, 4-ethyl-
4-Ethyl-2-methoxyphenol
p-Ethylguaiacol
4-Ethylguaiacol
4-Hydroxy-3-methoxyethylbenzene
2-Methoxy-4-ethylphenol
Guaiacyl ethane
4-Hydroxy-3-methoxyphenylethane
NSC 82313
Identifiers:
SMILES:
CCc1ccc(O)c(OC)c1
InChI:
InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3
Key Properties
Boiling Point
236.5 °C
CAS Common Chemistry
Melting Point
-7 °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 | 152.19 g/mol | CAS Common Chemistry |
| 152.19299999999998 g/mol | RDKit | |
| 152.083729624 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Ethylguaiacol | CAS Common Chemistry |
| Boiling Point | 236.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1OC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CHWNEIVBYREQRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -7 °C | CAS Common Chemistry |
| Name | 4-Ethylguaiacol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 1.9632 | RDKit |
| Molar Refractivity | 44.03680000000003 | RDKit |
