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Molecule
4-Ethylresorcinol
CAS: 2896-60-8 · C8H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2896-60-8
- Molecular Formula
- C8H10O2
- Molecular Mass
- 138.17 g/mol
Identifiers
CAS Registry Number
2896-60-8
SMILES
CCc1ccc(O)cc1O
InChI Key
VGMJYYDKPUPTID-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3
Names and Synonyms
- 4-Ethylresorcinol Systematic Name
- 1,3-Benzenediol, 4-ethyl- Synonym
- Resorcinol, 4-ethyl- Synonym
- 4-Ethyl-1,3-benzenediol Synonym
- 4-Ethylresorcinol Synonym
- 6-Ethylresorcinol Synonym
- 1,3-Dihydroxy-4-ethylbenzene Synonym
- NKO 11 Synonym
- NSC 62013 Synonym
- 4-Ethylresorcin Synonym
- 1-Ethyl-2,4-dihydroxybenzene 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(O)=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGMJYYDKPUPTID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98.5 °C | CAS Common Chemistry |
| Name | 4-Ethylresorcinol | 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 | 1.6602000000000003 | RDKit |
| 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 |
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.
