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Benzylsuccinic Acid
CAS: 884-33-3 | C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
884-33-3
Molecular Formula:
C11H12O4
Molecular Mass:
208.21 g/mol
Names and Synonyms:
Benzylsuccinic Acid
Butanedioic acid, 2-(phenylmethyl)-
Succinic acid, benzyl-
Butanedioic acid, (phenylmethyl)-
2-(Phenylmethyl)butanedioic acid
Benzylsuccinic acid
2-Benzylsuccinic acid
DL-Benzylsuccinic acid
NSC 20708
α-Benzylsuccinic acid
2-Benzylbutanedioic acid
Identifiers:
SMILES:
O=C(O)CC(Cc1ccccc1)C(=O)O
InChI:
InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
Key Properties
Melting Point
162 °C
CAS Common Chemistry
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 | 208.21 g/mol | CAS Common Chemistry |
| 208.213 g/mol | RDKit | |
| 208.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C(=O)O)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GTOFKXZQQDSVFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | Benzylsuccinic 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 | 1.4046 | RDKit |
| Molar Refractivity | 53.52460000000002 | RDKit |
