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Molecule
1,4-Benzenedipropanoic Acid
CAS: 4251-21-2 · C12H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4251-21-2
- Molecular Formula
- C12H14O4
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
4251-21-2
SMILES
O=C(O)CCc1ccc(CCC(=O)O)cc1
InChI Key
DFOCUWFSRVQSNI-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)
Names and Synonyms
- 1,4-Benzenedipropanoic Acid Synonym
- 1,4-Benzenedipropanoic acid Synonym
- p-Benzenedipropionic acid Synonym
- p-Phenylenedipropionic acid Synonym
- 1,4-Benzenedipropionic acid Synonym
- 1,4-Phenylenedipropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC1=CC=C(C=C1)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=DFOCUWFSRVQSNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | 1,4-Benzenedipropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.721 | RDKit |
| 1.85 | chempirical lib | |
| Molar Refractivity | 58.35560000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 222.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
