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Molecule
(2S)-2-(Phenylmethyl)Butanedioic Acid
CAS: 3972-36-9 · C11H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3972-36-9
- Molecular Formula
- C11H12O4
- Molecular Mass
- 208.21 g/mol
Identifiers
CAS Registry Number
3972-36-9
SMILES
O=C(O)C[C@H](Cc1ccccc1)C(=O)O
InChI Key
GTOFKXZQQDSVFH-VIFPVBQESA-N
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)/t9-/m0/s1
Names and Synonyms
- (2S)-2-(Phenylmethyl)Butanedioic Acid Synonym
- Butanedioic acid, 2-(phenylmethyl)-, (2S)- Synonym
- Butanedioic acid, (phenylmethyl)-, (S)- Synonym
- Butanedioic acid, (phenylmethyl)-, (2S)- Synonym
- (2S)-2-(Phenylmethyl)butanedioic acid Synonym
- 2(S)-Benzyl-3-carboxypropionic acid Synonym
- (-)-Benzylsuccinic acid Synonym
- (S)-Benzylsuccinic acid Synonym
- (S)-2-Benzylsuccinic acid Synonym
- L-(-)-Benzylsuccinic acid Synonym
- (2S)-2-Benzylbutanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.21 g/mol | CAS Common Chemistry |
| 208.213 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)/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GTOFKXZQQDSVFH-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | (2S)-2-(Phenylmethyl)butanedioic 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 |
| 1.46 | chempirical lib | |
| Molar Refractivity | 53.52460000000002 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
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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 |
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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 = 208.21 g/mol. Edit any field — others recompute live.
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