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Molecule
4-Ethyl-1,2-Benzenediol
CAS: 1124-39-6 · C8H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1124-39-6
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
1124-39-6
SMILES
CCc1ccc(O)c(O)c1
InChI Key
HFLGBNBLMBSXEM-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
Names and Synonyms
- 4-Ethyl-1,2-Benzenediol Systematic Name
- 1,2-Benzenediol, 4-ethyl- Synonym
- Pyrocatechol, 4-ethyl- Synonym
- 4-Ethyl-1,2-benzenediol Synonym
- 4-Ethylcatechol Synonym
- 4-Ethylpyrocatechol Synonym
- 1-Ethyl-3,4-dihydroxybenzene Synonym
- Ethylcatechol Synonym
- Ethylpyrocatechol Synonym
- 1-Ethyl-3,4-benzenediol Synonym
- 4-Ethyl-1,2-dihydroxybenzene Synonym
- 4-Ethyl-2-hydroxyphenol 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 | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 138.06807956 g/mol | RDKit |
| Boiling Point | 130-132 °C @ 9 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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MW = 138.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O2.
