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Molecule
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
Identifiers
CAS Registry Number
4593-90-2
SMILES
CC(CC(=O)O)c1ccccc1
InChI Key
ZZEWMYILWXCRHZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Phenylbutyric Acid Systematic Name
- Benzenepropanoic acid, β-methyl- Synonym
- Hydrocinnamic acid, β-methyl- Synonym
- β-Methylbenzenepropanoic acid Synonym
- β-Methylhydrocinnamic acid Synonym
- 3-Phenylbutanoic acid Synonym
- β-Phenylbutyric acid Synonym
- 3-Phenylbutyric acid Synonym
- (±)-β-Phenylbutyric acid Synonym
- (±)-3-Phenylbutyric acid Synonym
- (RS)-3-Phenylbutanoic acid Synonym
- NSC 177801 Synonym
- NSC 67346 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 172-710 °C | CAS Common Chemistry |
| Molecular Mass | 164.20 g/mol | CAS Common Chemistry |
| 164.20399999999998 g/mol | RDKit | |
| 164.204 g/mol | RDKit | |
| Density | 1.07 g/cm³ | CAS Common Chemistry |
| 1.067 g/cm3 @ 16.2 °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 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
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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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Quick conversion
MW = 164.20 g/mol; density = 1.070 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12O2.
