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4-Ethyl-1,2-Benzenediol
CAS: 1124-39-6 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1124-39-6
Molecular Formula:
C8H10O2
Molecular Mass:
138.17 g/mol
Names and Synonyms:
4-Ethyl-1,2-Benzenediol
1,2-Benzenediol, 4-ethyl-
Pyrocatechol, 4-ethyl-
4-Ethyl-1,2-benzenediol
4-Ethylcatechol
4-Ethylpyrocatechol
1-Ethyl-3,4-dihydroxybenzene
Ethylcatechol
Ethylpyrocatechol
1-Ethyl-3,4-benzenediol
4-Ethyl-1,2-dihydroxybenzene
4-Ethyl-2-hydroxyphenol
Identifiers:
SMILES:
CCc1ccc(O)c(O)c1
InChI:
InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
Key Properties
Boiling Point
130-132 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
41-42 °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 | 138.17 g/mol | CAS Common Chemistry |
| 138.16599999999997 g/mol | RDKit | |
| 138.06807956 g/mol | RDKit | |
| Boiling Point | 130-132 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFLGBNBLMBSXEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 4-Ethyl-1,2-benzenediol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.6602 | RDKit |
| Molar Refractivity | 39.149600000000014 | RDKit |
