Back to Search
Ethyl Orsellinate
CAS: 2524-37-0 | C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2524-37-0
Molecular Formula:
C10H12O4
Molecular Mass:
196.20 g/mol
Names and Synonyms:
Ethyl Orsellinate
Benzoic acid, 2,4-dihydroxy-6-methyl-, ethyl ester
β-Resorcylic acid, 6-methyl-, ethyl ester
Ethyl orsellinate
Ethyl 2,4-dihydroxy-6-methylbenzoate
NSC 149781
2,4-Dihydroxy-6-methylbenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1c(C)cc(O)cc1O
InChI:
InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3
Key Properties
Melting Point
132 °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 | 196.20 g/mol | CAS Common Chemistry |
| 196.202 g/mol | RDKit | |
| 196.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=1C(O)=CC(O)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQSRXQMIXSZGLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | Ethyl orsellinate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.5829199999999999 | RDKit |
| Molar Refractivity | 50.46510000000003 | RDKit |
