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Molecule
4-(1,1-Dimethylethyl)Benzeneacetic Acid
CAS: 32857-63-9 · C12H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32857-63-9
- Molecular Formula
- C12H16O2
- Molecular Mass
- 192.26 g/mol
Identifiers
CAS Registry Number
32857-63-9
SMILES
CC(C)(C)c1ccc(CC(=O)O)cc1
InChI Key
RUAYXHSDAMWEDR-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(1,1-Dimethylethyl)Benzeneacetic Acid Systematic Name
- Benzeneacetic acid, 4-(1,1-dimethylethyl)- Synonym
- Acetic acid, (p-tert-butylphenyl)- Synonym
- 4-(1,1-Dimethylethyl)benzeneacetic acid Synonym
- (p-tert-Butylphenyl)acetic acid Synonym
- (4-tert-Butylphenyl)acetic acid Synonym
- 4-tert-Butylbenzeneacetic acid Synonym
- BTS 10335 Synonym
- 2-(4-tert-Butylphenyl)acetic acid Synonym
- 4-Tert-butylphenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.26 g/mol | CAS Common Chemistry |
| 192.25799999999998 g/mol | RDKit | |
| 192.258 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 |
| 2.73 | chempirical lib | |
| Molar Refractivity | 56.481800000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 192.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 192.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O2.
