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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
Names and Synonyms:
3-Methyl-2-Phenylbutanoic Acid
Benzeneacetic acid, α-(1-methylethyl)-
Butyric acid, 3-methyl-2-phenyl-
α-(1-Methylethyl)benzeneacetic acid
3-Methyl-2-phenylbutyric acid
α-Isopropylphenylacetic acid
3-Methyl-2-phenylbutanoic acid
(RS)-2-Phenyl-3-methylbutanoic acid
(±)-α-Isopropylphenylacetic acid
(±)-2-Phenyl-3-methylbutyric acid
NSC 22982
2-Phenyl-3-methylbutanoic acid
2-Isopropyl-2-phenylacetic acid
Identifiers:
SMILES:
CC(C)C(C(=O)O)c1ccccc1
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)
Key Properties
Boiling Point
145-147 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
62-63 °C
CAS Common Chemistry
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 | 178.23 g/mol | CAS Common Chemistry |
| 178.231 g/mol | RDKit | |
| 178.099379688 g/mol | RDKit | |
| Boiling Point | 145-147 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 51.65680000000003 | RDKit |
