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3-Phenylbutyric Acid
CAS: 4593-90-2 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4593-90-2
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
3-Phenylbutyric Acid
Benzenepropanoic acid, β-methyl-
Hydrocinnamic acid, β-methyl-
β-Methylbenzenepropanoic acid
β-Methylhydrocinnamic acid
3-Phenylbutanoic acid
β-Phenylbutyric acid
3-Phenylbutyric acid
(±)-β-Phenylbutyric acid
(±)-3-Phenylbutyric acid
(RS)-3-Phenylbutanoic acid
NSC 177801
NSC 67346
Identifiers:
SMILES:
CC(CC(=O)O)c1ccccc1
InChI:
InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
Key Properties
Boiling Point
172-710 °C
CAS Common Chemistry
Melting Point
37-39 °C
CAS Common Chemistry
Density
1.07 g/cm³
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 | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.067 g/cm3 @ Temp: 16.2 °C | CAS Common Chemistry | |
| Boiling Point | 172-710 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZEWMYILWXCRHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-39 °C | CAS Common Chemistry |
| Name | 3-Phenylbutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.2648 | RDKit |
| Molar Refractivity | 47.10980000000003 | RDKit |
