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Methyl P-Tert-Butylphenylacetate
CAS: 3549-23-3 | C13H18O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3549-23-3
Molecular Formula:
C13H18O2
Molecular Mass:
206.28 g/mol
Names and Synonyms:
Methyl P-Tert-Butylphenylacetate
Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester
Acetic acid, (p-tert-butylphenyl)-, methyl ester
Methyl p-tert-butylphenylacetate
Methyl 4-tert-butylbenzeneacetate
Methyl 4-tert-butylphenylacetate
(4-tert-Butylphenyl)acetic acid methyl ester
Identifiers:
SMILES:
COC(=O)Cc1ccc(C(C)(C)C)cc1
InChI:
InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
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 | 206.28 g/mol | CAS Common Chemistry |
| 206.285 g/mol | RDKit | |
| 206.130679816 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXVTYMWVMVKVTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl p-tert-butylphenylacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.699600000000001 | RDKit |
| Molar Refractivity | 60.862000000000045 | RDKit |
