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1,4-Benzenedipropanoic Acid
CAS: 4251-21-2 | C12H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4251-21-2
Molecular Formula:
C12H14O4
Molecular Mass:
222.24 g/mol
Names and Synonyms:
1,4-Benzenedipropanoic Acid
1,4-Benzenedipropanoic acid
p-Benzenedipropionic acid
p-Phenylenedipropionic acid
1,4-Benzenedipropionic acid
1,4-Phenylenedipropionic acid
Identifiers:
SMILES:
O=C(O)CCc1ccc(CCC(=O)O)cc1
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)
Key Properties
Melting Point
228-230 °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 | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999998 g/mol | RDKit | |
| 222.089208928 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 |
| Molar Refractivity | 58.35560000000003 | RDKit |
