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3-Ethylphenol
CAS: 620-17-7 | C8H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-17-7
Molecular Formula:
C8H10O
Molecular Mass:
122.17 g/mol
Names and Synonyms:
3-Ethylphenol
Phenol, 3-ethyl-
Phenol, m-ethyl-
3-Ethylphenol
m-Ethylphenol
1-Ethyl-3-hydroxybenzene
m-Hydroxyethylbenzene
NSC 8873
Identifiers:
SMILES:
CCc1cccc(O)c1
InChI:
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
Key Properties
Boiling Point
218.4 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-4 °C
CAS Common Chemistry
Density
1.03 g/cm³
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 | 122.17 g/mol | CAS Common Chemistry |
| 122.16699999999996 g/mol | RDKit | |
| 122.07316494 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0283 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Ethylphenol | CAS Common Chemistry |
| Boiling Point | 218.4 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 37.48480000000001 | RDKit |
