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Molecule
3-Ethoxyphenol
CAS: 621-34-1 · C8H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-34-1
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
621-34-1
SMILES
CCOc1cccc(O)c1
InChI Key
VBIKLMJHBGFTPV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3
Names and Synonyms
- 3-Ethoxyphenol Synonym
- Phenol, 3-ethoxy- Synonym
- Phenol, m-ethoxy- Synonym
- 3-Ethoxyphenol Synonym
- Resorcinol monoethyl ether Synonym
- m-Ethoxyphenol Synonym
- NSC 4875 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.17 g/mol | CAS Common Chemistry |
| 138.16599999999997 g/mol | RDKit | |
| 138.166 g/mol | RDKit | |
| Boiling Point | 131 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(OCC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-2-10-8-5-3-4-7(9)6-8/h3-6,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBIKLMJHBGFTPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Ethoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7908999999999997 | RDKit |
| 1.7909 | RDKit | |
| Molar Refractivity | 39.27580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.06807956 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 = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2.
