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4-Ethylresorcinol
CAS: 2896-60-8 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2896-60-8
Molecular Formula:
C8H10O2
Molecular Mass:
138.17 g/mol
Names and Synonyms:
4-Ethylresorcinol
1,3-Benzenediol, 4-ethyl-
Resorcinol, 4-ethyl-
4-Ethyl-1,3-benzenediol
4-Ethylresorcinol
6-Ethylresorcinol
1,3-Dihydroxy-4-ethylbenzene
NKO 11
NSC 62013
4-Ethylresorcin
1-Ethyl-2,4-dihydroxybenzene
Identifiers:
SMILES:
CCc1ccc(O)cc1O
InChI:
InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3
Key Properties
Melting Point
98.5 °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 | |
| 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 |
| Molar Refractivity | 39.149600000000014 | RDKit |
