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Methyl 4-Tert-Butylbenzoate
CAS: 26537-19-9 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26537-19-9
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
Methyl 4-Tert-Butylbenzoate
Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester
Benzoic acid, p-tert-butyl-, methyl ester
Methyl p-tert-butylbenzoate
Methyl 4-tert-butylbenzoate
Methyl 4-(1,1-dimethylethyl)benzoate
p-tert-Butylbenzoic acid methyl ester
4-(1,1-Dimethylethyl)benzoic acid methyl ester
NSC 122690
Identifiers:
SMILES:
COC(=O)c1ccc(C(C)(C)C)cc1
InChI:
InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
Key Properties
Boiling Point
110-112 °C @ Press: 5 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.115029752 g/mol | RDKit | |
| Boiling Point | 110-112 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPIJOAFHOIWPLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-tert-butylbenzoate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.7707000000000015 | RDKit |
| Molar Refractivity | 56.48150000000004 | RDKit |
