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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
Names and Synonyms:
Methyl P-Toluate
Benzoic acid, 4-methyl-, methyl ester
p-Toluic acid, methyl ester
Methyl p-toluate
p-Carbomethoxytoluene
Methyl 4-toluate
Methyl 4-methylbenzoate
Methyl p-methylbenzoate
4-(Methoxycarbonyl)toluene
4-Methylbenzoic acid methyl ester
Methyl p-toluenecarboxylate
p-(Methoxycarbonyl)toluene
NSC 24761
Identifiers:
SMILES:
COC(=O)c1ccc(C)cc1
InChI:
InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3
Key Properties
Boiling Point
222.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
33.2 °C
CAS Common Chemistry
Density
1.06 g/cm³
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 | 150.18 g/mol | CAS Common Chemistry |
| 150.177 g/mol | RDKit | |
| 150.06807956 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.058 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_p-toluate | CAS Common Chemistry |
| Boiling Point | 222.5 °C @ Press: 760 Torr | 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 |
| Methyl p-toluate | 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 |
| Molar Refractivity | 42.518500000000024 | RDKit |
