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2,5-Dimethylresorcin
CAS: 488-87-9 | C8H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
488-87-9
Molecular Formula:
C8H10O2
Molecular Mass:
138.17 g/mol
Names and Synonyms:
2,5-Dimethylresorcin
1,3-Benzenediol, 2,5-dimethyl-
Resorcinol, 2,5-dimethyl-
2,5-Dimethyl-1,3-benzenediol
β-Orcinol
p-Xylorcinol
2,5-Dimethylresorcinol
2,5-Dimethylresorcin
4-Methylorcinol
2,5-Dimethyl-1,3-dihydroxybenzene
Identifiers:
SMILES:
Cc1cc(O)c(C)c(O)c1
InChI:
InChI=1S/C8H10O2/c1-5-3-7(9)6(2)8(10)4-5/h3-4,9-10H,1-2H3
Key Properties
Boiling Point
278.5 °C
CAS Common Chemistry
Melting Point
163 °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 |
| 138.166 g/mol | RDKit | |
| 138.06807956 g/mol | RDKit | |
| Boiling Point | 278.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(C=C(O)C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O2/c1-5-3-7(9)6(2)8(10)4-5/h3-4,9-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GHVHDYYKJYXFGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | 2,5-Dimethylresorcin | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 1.71464 | RDKit |
| Molar Refractivity | 39.24560000000001 | RDKit |
