Back to Search
4-Phenylbutyric Acid
CAS: 1821-12-1 | C10H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1821-12-1
Molecular Formula:
C10H12O2
Molecular Mass:
164.20 g/mol
Names and Synonyms:
4-Phenylbutyric Acid
Benzenebutanoic acid
Butyric acid, 4-phenyl-
Butyric acid, γ-phenyl-
4-Phenylbutyric acid
Benzenebutyric acid
γ-Phenylbutyric acid
4-Phenylbutanoic acid
ω-Phenylbutanoic acid
γ-Phenylbutanoic acid
4-Phenyl-n-butyric acid
NSC 295
Identifiers:
SMILES:
O=C(O)CCCc1ccccc1
InChI:
InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
Key Properties
Boiling Point
290 °C
CAS Common Chemistry
Melting Point
52 °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 | 164.20 g/mol | CAS Common Chemistry |
| 164.204 g/mol | RDKit | |
| 164.083729624 g/mol | RDKit | |
| Boiling Point | 290 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OBKXEAXTFZPCHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 4-Phenylbutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0939 | RDKit |
| Molar Refractivity | 47.01580000000003 | RDKit |
