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Molecule
3-Phenylglutaric Acid
CAS: 4165-96-2 · C11H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4165-96-2
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
4165-96-2
SMILES
O=C(O)CC(CC(=O)O)c1ccccc1
InChI Key
RZOKZOYSUCSPDF-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
Names and Synonyms
- 3-Phenylglutaric Acid Systematic Name
- Pentanedioic acid, 3-phenyl- Synonym
- Glutaric acid, 3-phenyl- Synonym
- 3-Phenylpentanedioic acid Synonym
- β-Phenylglutaric acid Synonym
- 3-Phenylglutaric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.21 g/mol | CAS Common Chemistry |
| 208.21300000000002 g/mol | RDKit | |
| 208.213 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C=1C=CC=CC1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RZOKZOYSUCSPDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140 °C | CAS Common Chemistry |
| Name | 3-Phenylglutaric acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.7195999999999998 | RDKit |
| 1.7196 | RDKit | |
| Molar Refractivity | 53.68860000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 208.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 208.21 g/mol. Edit any field — others recompute live.
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