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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
Names and Synonyms:
Atraric Acid
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester
β-Resorcylic acid, 3,6-dimethyl-, methyl ester
Atraric acid
Methyl β-orcinolcarboxylate
Methyl 3,6-dimethyl-β-resorcylate
Methyl 2,4-dihydroxy-3,6-dimethylbenzoate
Evernyl
Methyl 3,6-dimethyl-2,4-dihydroxybenzoate
Moss Synth
Everniate
Oakmoss synthetic
LRG 201
Methyl atrarate
Methyl β-orsellinate
Mousse cristal
2,4-Dihydroxy-3,6-dimethyl-benzoic acid methyl ester
Veramoss
Identifiers:
SMILES:
COC(=O)c1c(C)cc(O)c(C)c1O
InChI:
InChI=1S/C10H12O4/c1-5-4-7(11)6(2)9(12)8(5)10(13)14-3/h4,11-12H,1-3H3
Key Properties
Melting Point
143 °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 | |
| 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 |
| Molar Refractivity | 50.585100000000025 | RDKit |
