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4-(1,1-Dimethylethyl)Benzeneacetic Acid
CAS: 32857-63-9 | C12H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32857-63-9
Molecular Formula:
C12H16O2
Molecular Mass:
192.26 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl)Benzeneacetic Acid
Benzeneacetic acid, 4-(1,1-dimethylethyl)-
Acetic acid, (p-tert-butylphenyl)-
4-(1,1-Dimethylethyl)benzeneacetic acid
(p-tert-Butylphenyl)acetic acid
(4-tert-Butylphenyl)acetic acid
4-tert-Butylbenzeneacetic acid
BTS 10335
2-(4-tert-Butylphenyl)acetic acid
4-Tert-butylphenylacetic acid
Identifiers:
SMILES:
CC(C)(C)c1ccc(CC(=O)O)cc1
InChI:
InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
Key Properties
Melting Point
79-80 °C @ Solvent: Ligroine
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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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | |
| Canonical SMILES | O=C(O)CC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=RUAYXHSDAMWEDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)benzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.6112 | RDKit |
| Molar Refractivity | 56.481800000000035 | RDKit |
