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Sodium Phenylbutyrate
CAS: 1716-12-7 | C10H12NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1716-12-7
Molecular Formula:
C10H12NaO2
Molecular Mass:
187.19 g/mol
Names and Synonyms:
Sodium Phenylbutyrate
Benzenebutanoic acid, sodium salt (1:1)
Butyric acid, 4-phenyl-, sodium salt
Benzenebutanoic acid, sodium salt
Sodium phenylbutyrate
Sodium 4-phenylbutyrate
Sodium γ-phenylbutyrate
TriButyrate
Buphenyl
NSC 657802
Pheburane
Ammonaps
Identifiers:
SMILES:
O=C(O)CCCc1ccccc1.[Na]
InChI:
InChI=1S/C10H12O2.Na/c11-10(12)8-4-7-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8H2,(H,11,12);
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 | 187.19 g/mol | CAS Common Chemistry |
| 187.19400000000002 g/mol | RDKit | |
| 187.073498904 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12O2.Na/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=SMWRDNDNSFPORN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium phenylbutyrate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.7131 | RDKit |
| Molar Refractivity | 52.769800000000025 | RDKit |
