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Molecule
Trimethylene Glycol Di-P-Aminobenzoate
CAS: 57609-64-0 · C17H18N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57609-64-0
- Molecular Formula
- C17H18N2O4
- Molecular Mass
- 314.34 g/mol
Identifiers
CAS Registry Number
57609-64-0
SMILES
Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1
InChI Key
YPACMOORZSDQDQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2
Names and Synonyms
- Trimethylene Glycol Di-P-Aminobenzoate Common Name
- 1,3-Propanediol, 1,3-bis(4-aminobenzoate) Synonym
- 1,3-Propanediol, bis(4-aminobenzoate) Synonym
- 1,3-Propanediol di-p-aminobenzoate Synonym
- Polacure 740M Synonym
- TMAB Synonym
- 1,3-Propanediyl bis(p-aminobenzoate) Synonym
- Trimethylene glycol di-p-aminobenzoate Synonym
- Trimethylene glycol bis(4-aminobenzoate) Synonym
- Cuamine CUA 4 Synonym
- Trimethylene glycol di-4-aminobenzoate Synonym
- 1,3-Propanediol bis(p-aminobenzoate) Synonym
- Trimethylene glycol bis(p-aminobenzoate) Synonym
- Polacure 740 Synonym
- CUA 4 Synonym
- Vibracure A 157 Synonym
- Versalink 740M Synonym
- Versalink 740 Synonym
- 1,3-Propylene bis(4-aminobenzoate) Synonym
- Trimethylene di-p-aminobenzoate Synonym
- Propane-1,3-diyl bis(4-aminobenzoate) Synonym
- Trimethylene bis(4-aminobenzoate) Synonym
- Xylink 740M Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.34 g/mol | CAS Common Chemistry |
| 314.341 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCOC(=O)C1=CC=C(N)C=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N2O4/c18-14-6-2-12(3-7-14)16(20)22-10-1-11-23-17(21)13-4-8-15(19)9-5-13/h2-9H,1,10-11,18-19H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPACMOORZSDQDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-106 °C @ Solvent: Ethyl acetate, Diethyl ether | CAS Common Chemistry |
| Name | Trimethylene glycol di-p-aminobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 104.64 Ų | RDKit |
| LogP | 2.2549 | RDKit |
| Molar Refractivity | 86.89080000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 314.126657056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 314.34 g/mol. Edit any field — others recompute live.
