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Molecule
3-Ethylphenol
CAS: 620-17-7 · C8H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 620-17-7
- Molecular Formula
- C8H10O
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
620-17-7
SMILES
CCc1cccc(O)c1
InChI Key
HMNKTRSOROOSPP-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
Names and Synonyms
- 3-Ethylphenol Synonym
- Phenol, 3-ethyl- Synonym
- Phenol, m-ethyl- Synonym
- 3-Ethylphenol Synonym
- m-Ethylphenol Synonym
- 1-Ethyl-3-hydroxybenzene Synonym
- m-Hydroxyethylbenzene Synonym
- NSC 8873 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999996 g/mol | RDKit | |
| 122.167 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0283 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Ethylphenol | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=CC(=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HMNKTRSOROOSPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -4 °C | CAS Common Chemistry |
| Name | 3-Ethylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9546 | RDKit |
| 1.76 | chempirical lib | |
| Molar Refractivity | 37.48480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 122.07316494 g/mol | RDKit |
| Boiling Point | 218.4 °C @ 760 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 122.17 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O.
