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Molecule
Benzoic Acid, 3,4-Dimethyl-, Methyl Ester
CAS: 38404-42-1 · C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38404-42-1
- Molecular Formula
- C10H12O2
- Molecular Mass
- 164.20 g/mol
Identifiers
CAS Registry Number
38404-42-1
SMILES
COC(=O)c1ccc(C)c(C)c1
InChI Key
PTSSKYUSCIALKU-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3
Names and Synonyms
- Benzoic Acid, 3,4-Dimethyl-, Methyl Ester Synonym
- Benzoic acid, 3,4-dimethyl-, methyl ester Synonym
- Methyl 3,4-dimethylbenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-7-4-5-9(6-8(7)2)10(11)12-3/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PTSSKYUSCIALKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,4-dimethyl-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.09004 | RDKit |
| 2.09 | RDKit | |
| 1.95 | chempirical lib | |
| Molar Refractivity | 47.255500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 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 = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
