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Molecule
5-Aminovaleric Acid
CAS: 660-88-8 · C5H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 660-88-8
- Molecular Formula
- C5H11NO2
- Molecular Mass
- 117.15 g/mol
Identifiers
CAS Registry Number
660-88-8
SMILES
NCCCCC(=O)O
InChI Key
JJMDCOVWQOJGCB-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
Names and Synonyms
- 5-Aminovaleric Acid Synonym
- Pentanoic acid, 5-amino- Synonym
- Valeric acid, 5-amino- Synonym
- 5-Aminopentanoic acid Synonym
- δ-Aminovaleric acid Synonym
- 5-Aminovaleric acid Synonym
- δ-Amino-n-valeric acid Synonym
- ω-Aminopentanoic acid Synonym
- DAVA Synonym
- δ-Aminopentanoic acid Synonym
- 5-Amino-n-valeric acid Synonym
- ω-Aminovaleric acid Synonym
- NSC 58383 Synonym
- NSC 73123 Synonym
- Aminovaleric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.15 g/mol | CAS Common Chemistry |
| 117.14799999999998 g/mol | RDKit | |
| 117.148 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157.5 °C (decomp) | CAS Common Chemistry |
| Name | 5-Aminovaleric acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.20000000000000012 | RDKit |
| 0.2 | RDKit | |
| Molar Refractivity | 30.54119999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 117.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 117.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO2.
