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Molecule
Sodium Phenylbutyrate
CAS: 1716-12-7 · C10H12NaO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1716-12-7
- Molecular Formula
- C10H12NaO2
- Molecular Mass
- 187.19 g/mol
Identifiers
CAS Registry Number
1716-12-7
SMILES
O=C(O)CCCc1ccccc1.[Na]
InChI Key
SMWRDNDNSFPORN-UHFFFAOYSA-N
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);
Names and Synonyms
- Sodium Phenylbutyrate Synonym
- Benzenebutanoic acid, sodium salt (1:1) Synonym
- Butyric acid, 4-phenyl-, sodium salt Synonym
- Benzenebutanoic acid, sodium salt Synonym
- Sodium phenylbutyrate Synonym
- Sodium 4-phenylbutyrate Synonym
- Sodium γ-phenylbutyrate Synonym
- TriButyrate Synonym
- Buphenyl Synonym
- NSC 657802 Synonym
- Pheburane Synonym
- Ammonaps Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.19 g/mol | CAS Common Chemistry |
| 187.19400000000002 g/mol | RDKit | |
| 187.194 g/mol | RDKit | |
| 188.202 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 187.073498904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 187.19 g/mol. Edit any field — others recompute live.
