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Molecule
Benzoic Acid, 3-Methoxy-4-Methyl-, Methyl Ester
CAS: 3556-83-0 · C10H12O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3556-83-0
- Molecular Formula
- C10H12O3
- Molecular Mass
- 180.20 g/mol
Identifiers
CAS Registry Number
3556-83-0
SMILES
COC(=O)c1ccc(C)c(OC)c1
InChI Key
LLEXCSBUSVRBCA-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
Names and Synonyms
- Benzoic Acid, 3-Methoxy-4-Methyl-, Methyl Ester Systematic Name
- Benzoic acid, 3-methoxy-4-methyl-, methyl ester Synonym
- m-Anisic acid, 4-methyl-, methyl ester Synonym
- Methyl 3-methoxy-4-methylbenzoate Synonym
- 3-Methoxy-4-methylbenzoic acid methyl ester Synonym
- Methyl 4-methyl-3-(methyloxy)benzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.203 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(OC)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLEXCSBUSVRBCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46-48 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-methoxy-4-methyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 1.79022 | RDKit |
| 1.7902 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 49.07050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 180.078644244 g/mol | RDKit |
| Boiling Point | 138-142 °C @ 20 Torr | CAS Common Chemistry |
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 = 180.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O3.
