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Molecule
3-Methyl-2-Phenylbutanoic Acid
CAS: 3508-94-9 · C11H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3508-94-9
- Molecular Formula
- C11H14O2
- Molecular Mass
- 178.23 g/mol
Identifiers
CAS Registry Number
3508-94-9
SMILES
CC(C)C(C(=O)O)c1ccccc1
InChI Key
HDLQGISFYDYWFJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
Names and Synonyms
- 3-Methyl-2-Phenylbutanoic Acid Synonym
- Benzeneacetic acid, α-(1-methylethyl)- Synonym
- Butyric acid, 3-methyl-2-phenyl- Synonym
- α-(1-Methylethyl)benzeneacetic acid Synonym
- 3-Methyl-2-phenylbutyric acid Synonym
- α-Isopropylphenylacetic acid Synonym
- 3-Methyl-2-phenylbutanoic acid Synonym
- (RS)-2-Phenyl-3-methylbutanoic acid Synonym
- (±)-α-Isopropylphenylacetic acid Synonym
- (±)-2-Phenyl-3-methylbutyric acid Synonym
- NSC 22982 Synonym
- 2-Phenyl-3-methylbutanoic acid Synonym
- 2-Isopropyl-2-phenylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14O2/c1-8(2)10(11(12)13)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HDLQGISFYDYWFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62-63 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-phenylbutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.5108000000000006 | RDKit |
| 2.5108 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 51.65680000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 178.099379688 g/mol | RDKit |
| Boiling Point | 145-147 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 178.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14O2.
