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Orcinol
CAS: 504-15-4 | C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
504-15-4
Molecular Formula:
C7H8O2
Molecular Mass:
124.14 g/mol
Names and Synonyms:
Orcinol
1,3-Benzenediol, 5-methyl-
Resorcinol, 5-methyl-
5-Methyl-1,3-benzenediol
1,3-Dihydroxy-5-methylbenzene
3,5-Dihydroxytoluene
5-Methylresorcinol
Orcin
Orcinol
3-Hydroxy-5-methylphenol
5-Methyl-1,3-dihydroxybenzene
1,5-Dihydroxy-3-methylbenzene
NSC 12441
Identifiers:
SMILES:
Cc1cc(O)cc(O)c1
InChI:
InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
Key Properties
Boiling Point
289.5 °C
CAS Common Chemistry
Melting Point
107.5 °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 | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999997 g/mol | RDKit | |
| 124.052429496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Orcinol | CAS Common Chemistry |
| Boiling Point | 289.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OIPPWFOQEKKFEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.5 °C | CAS Common Chemistry |
| Name | Orcinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.4062199999999996 | RDKit |
| Molar Refractivity | 34.5086 | RDKit |
