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Molecule
Atraric Acid
CAS: 4707-47-5 · C10H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4707-47-5
- Molecular Formula
- C10H12O4
- Molecular Mass
- 196.20 g/mol
Identifiers
CAS Registry Number
4707-47-5
SMILES
COC(=O)c1c(C)cc(O)c(C)c1O
InChI Key
UUQHKWMIDYRWHH-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
Names and Synonyms
- Atraric Acid Common Name
- Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester Synonym
- β-Resorcylic acid, 3,6-dimethyl-, methyl ester Synonym
- Atraric acid Synonym
- Methyl β-orcinolcarboxylate Synonym
- Methyl 3,6-dimethyl-β-resorcylate Synonym
- Methyl 2,4-dihydroxy-3,6-dimethylbenzoate Synonym
- Evernyl Synonym
- Methyl 3,6-dimethyl-2,4-dihydroxybenzoate Synonym
- Moss Synth Synonym
- Everniate Synonym
- Oakmoss synthetic Synonym
- LRG 201 Synonym
- Methyl atrarate Synonym
- Methyl β-orsellinate Synonym
- Mousse cristal Synonym
- 2,4-Dihydroxy-3,6-dimethyl-benzoic acid methyl ester Synonym
- Veramoss 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Atraric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=C(O)C(=C(O)C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UUQHKWMIDYRWHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Atraric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 1.5012399999999997 | RDKit |
| 1.5012 | RDKit | |
| 1.37 | chempirical lib | |
| Molar Refractivity | 50.585100000000025 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
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.
