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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
Names and Synonyms:
Benzoic Acid, 3-Methoxy-4-Methyl-, Methyl Ester
Benzoic acid, 3-methoxy-4-methyl-, methyl ester
m-Anisic acid, 4-methyl-, methyl ester
Methyl 3-methoxy-4-methylbenzoate
3-Methoxy-4-methylbenzoic acid methyl ester
Methyl 4-methyl-3-(methyloxy)benzoate
Identifiers:
SMILES:
COC(=O)c1ccc(C)c(OC)c1
InChI:
InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3
Key Properties
Boiling Point
138-142 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
46-48 °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 | 180.20 g/mol | CAS Common Chemistry |
| 180.20299999999997 g/mol | RDKit | |
| 180.078644244 g/mol | RDKit | |
| Boiling Point | 138-142 °C @ Press: 20 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 49.07050000000003 | RDKit |
