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Molecule
(+)-Phenylsuccinic Acid
CAS: 4036-30-0 · C10H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4036-30-0
- Molecular Formula
- C10H10O4
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
4036-30-0
SMILES
O=C(O)C[C@H](C(=O)O)c1ccccc1
InChI Key
LVFFZQQWIZURIO-QMMMGPOBSA-N
InChI
InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1
Names and Synonyms
- (+)-Phenylsuccinic Acid Synonym
- Butanedioic acid, 2-phenyl-, (2S)- Synonym
- Succinic acid, phenyl-, D-(+)- Synonym
- Butanedioic acid, phenyl-, (S)- Synonym
- Butanedioic acid, phenyl-, (2S)- Synonym
- (2S)-2-Phenylbutanedioic acid Synonym
- (+)-Phenylsuccinic acid Synonym
- (S)-Phenylsuccinic acid Synonym
- (+)-2-Phenylsuccinic acid Synonym
- (S)-2-Phenylsuccinic acid Synonym
- (S)-(+)-Phenylsuccinic acid Synonym
- (2S)-2-Phenylbutanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.186 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(C(=O)O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LVFFZQQWIZURIO-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 138-140 °C | CAS Common Chemistry |
| Name | (+)-Phenylsuccinic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.3295000000000001 | RDKit |
| 1.3295 | RDKit | |
| Molar Refractivity | 49.071600000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 194.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 194.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10O4.
