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Molecule
Methyl P-Tert-Butylphenylacetate
CAS: 3549-23-3 · C13H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3549-23-3
- Molecular Formula
- C13H18O2
- Molecular Mass
- 206.28 g/mol
Identifiers
CAS Registry Number
3549-23-3
SMILES
COC(=O)Cc1ccc(C(C)(C)C)cc1
InChI Key
HXVTYMWVMVKVTF-UHFFFAOYSA-N
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
Names and Synonyms
- Methyl P-Tert-Butylphenylacetate Synonym
- Benzeneacetic acid, 4-(1,1-dimethylethyl)-, methyl ester Synonym
- Acetic acid, (p-tert-butylphenyl)-, methyl ester Synonym
- Methyl p-tert-butylphenylacetate Synonym
- Methyl 4-tert-butylbenzeneacetate Synonym
- Methyl 4-tert-butylphenylacetate Synonym
- (4-tert-Butylphenyl)acetic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.28 g/mol | CAS Common Chemistry |
| 206.285 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 |
| 2.6996 | RDKit | |
| Molar Refractivity | 60.862000000000045 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 206.130679816 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 = 206.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H18O2.
