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Molecule
4,4'-Azobis(4-Cyanopentanoic Acid)
CAS: 2638-94-0 · C12H16N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2638-94-0
- Molecular Formula
- C12H16N4O4
- Molecular Mass
- 280.28 g/mol
Identifiers
CAS Registry Number
2638-94-0
SMILES
CC(C#N)(CCC(=O)O)N=NC(C)(C#N)CCC(=O)O
InChI Key
VFXXTYGQYWRHJP-UHFFFAOYSA-N
InChI
InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20)
Names and Synonyms
- 4,4'-Azobis(4-Cyanopentanoic Acid) Synonym
- Pentanoic acid, 4,4′-(1,2-diazenediyl)bis[4-cyano- Synonym
- Valeric acid, 4,4′-azobis[4-cyano- Synonym
- Pentanoic acid, 4,4′-azobis[4-cyano- Synonym
- 4,4′-(1,2-Diazenediyl)bis[4-cyanopentanoic acid] Synonym
- 4,4′-Azobis[4-cyanopentanoic acid] Synonym
- Azobis(cyanovaleric acid) Synonym
- 4,4′-Azobis[4-cyanovaleric acid] Synonym
- V 501 Synonym
- 4,4′-Azobis(cyanovaleric acid) Synonym
- 4,4′-Azobis(4-cyanopentanecarboxylic acid) Synonym
- ACV-A Synonym
- NSC 114466 Synonym
- ABCVA Synonym
- VA 501 Synonym
- Vazo 68WSP Synonym
- Vazo 68 Synonym
- NC 25 Synonym
- NC 25 (catalyst) Synonym
- ABCPA Synonym
- Vazo V 501 Synonym
- 4,4-Azobis(4-cyanovaleric acid) Synonym
- 4,4′-Azobiscyanopentanoic acid Synonym
- ACA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.28 g/mol | CAS Common Chemistry |
| 280.284 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%27-Azobis(4-cyanopentanoic_acid) | CAS Common Chemistry |
| Canonical SMILES | N#CC(N=NC(C#N)(C)CCC(=O)O)(C)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H16N4O4/c1-11(7-13,5-3-9(17)18)15-16-12(2,8-14)6-4-10(19)20/h3-6H2,1-2H3,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VFXXTYGQYWRHJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-123 °C (decomp) | CAS Common Chemistry |
| Name | 4,4-Azobis(4-cyanovaleric acid) | CAS Common Chemistry |
| 4,4'-Azobis(4-cyanopentanoic acid) | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 146.89999999999998 Ų | RDKit |
| 146.9 Ų | RDKit | |
| LogP | 1.73276 | RDKit |
| 1.7328 | RDKit | |
| Molar Refractivity | 66.63160000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 280.117154992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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 = 280.28 g/mol. Edit any field — others recompute live.
