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Molecule
Methyl P-Toluate
CAS: 99-75-2 · C9H10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-75-2
- Molecular Formula
- C9H10O2
- Molecular Mass
- 150.18 g/mol
Identifiers
CAS Registry Number
99-75-2
SMILES
COC(=O)c1ccc(C)cc1
InChI Key
QSSJZLPUHJDYKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3
Names and Synonyms
- Methyl P-Toluate Common Name
- Benzoic acid, 4-methyl-, methyl ester Synonym
- p-Toluic acid, methyl ester Synonym
- Methyl p-toluate Synonym
- p-Carbomethoxytoluene Synonym
- Methyl 4-toluate Synonym
- Methyl 4-methylbenzoate Synonym
- Methyl p-methylbenzoate Synonym
- 4-(Methoxycarbonyl)toluene Synonym
- 4-Methylbenzoic acid methyl ester Synonym
- Methyl p-toluenecarboxylate Synonym
- p-(Methoxycarbonyl)toluene Synonym
- NSC 24761 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.058 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_p-toluate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QSSJZLPUHJDYKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33.2 °C | CAS Common Chemistry |
| Name | Methyl 4-methylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.78162 | RDKit |
| 1.7816 | RDKit | |
| Molar Refractivity | 42.518500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 150.06807956 g/mol | RDKit |
| Boiling Point | 222.5 °C @ 760 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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Quick conversion
MW = 150.18 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2.
