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Molecule
Ethyl Orsellinate
CAS: 2524-37-0 · C10H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2524-37-0
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
2524-37-0
SMILES
CCOC(=O)c1c(C)cc(O)cc1O
InChI Key
UQSRXQMIXSZGLA-UHFFFAOYSA-N
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
Names and Synonyms
- Ethyl Orsellinate Common Name
- Benzoic acid, 2,4-dihydroxy-6-methyl-, ethyl ester Synonym
- β-Resorcylic acid, 6-methyl-, ethyl ester Synonym
- Ethyl orsellinate Synonym
- Ethyl 2,4-dihydroxy-6-methylbenzoate Synonym
- NSC 149781 Synonym
- 2,4-Dihydroxy-6-methylbenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.20 g/mol | CAS Common Chemistry |
| 196.202 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 |
| 1.5829 | RDKit | |
| Molar Refractivity | 50.46510000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 196.073558864 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 = 196.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O4.
