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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 Weight:
152.19299999999998 g/mol
Names and Synonyms:
4-Ethylguaiacol
NSC 82313
4-Hydroxy-3-methoxyphenylethane
Guaiacyl ethane
2-Methoxy-4-ethylphenol
4-Hydroxy-3-methoxyethylbenzene
4-Ethylguaiacol
p-Ethylguaiacol
4-Ethyl-2-methoxyphenol
Guaiacol, 4-ethyl-
Phenol, 4-ethyl-2-methoxy-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.19299999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.083729624 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.46 Ų | RDKit |
| Physical Properties | LogP | 1.9632 | RDKit |
| molecular_mass | 152.19 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/4-Ethylguaiacol | Legacy Database | |
| cas-boiling-point | 236.5 °C | Legacy Database | |
| cas-canonical-smile | OC1=CC=C(C=C1OC)CC | Legacy Database | |
| cas-inchi | InChI=1S/C9H12O2/c1-3-7-4-5-8(10)9(6-7)11-2/h4-6,10H,3H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=CHWNEIVBYREQRF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -7 °C | Legacy Database | |
| cas-name | 4-Ethylguaiacol | Legacy Database | |
| wikipedia-name | 4-Ethylguaiacol | Legacy Database | |
| Molar | Molar Refractivity | 44.03680000000003 | RDKit |
