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Molecule
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
Identifiers
CAS Registry Number
1821-12-1
SMILES
O=C(O)CCCc1ccccc1
InChI Key
OBKXEAXTFZPCHS-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Phenylbutyric Acid Synonym
- Benzenebutanoic acid Synonym
- Butyric acid, 4-phenyl- Synonym
- Butyric acid, γ-phenyl- Synonym
- 4-Phenylbutyric acid Synonym
- Benzenebutyric acid Synonym
- γ-Phenylbutyric acid Synonym
- 4-Phenylbutanoic acid Synonym
- ω-Phenylbutanoic acid Synonym
- γ-Phenylbutanoic acid Synonym
- 4-Phenyl-n-butyric acid Synonym
- NSC 295 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.204 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 |
| 1.95 | chempirical lib | |
| Molar Refractivity | 47.01580000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 164.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 164.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
