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Molecule
8-Aminooctanoic Acid
CAS: 1002-57-9 · C8H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1002-57-9
- Molecular Formula
- C8H17NO2
- Molecular Mass
- 159.23 g/mol
Identifiers
CAS Registry Number
1002-57-9
SMILES
NCCCCCCCC(=O)O
InChI Key
UQXNEWQGGVUVQA-UHFFFAOYSA-N
InChI
InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
Names and Synonyms
- 8-Aminooctanoic Acid Systematic Name
- Octanoic acid, 8-amino- Synonym
- 8-Aminooctanoic acid Synonym
- η-Aminocaprylic acid Synonym
- ω-Aminocaprylic acid Synonym
- 8-Aminocaprylic acid Synonym
- ω-Aminooctanoic acid Synonym
- NSC 59019 Synonym
- Poly(8-aminocaprylic acid) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.23 g/mol | CAS Common Chemistry |
| 159.229 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UQXNEWQGGVUVQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194 °C (decomp) | CAS Common Chemistry |
| Name | 8-Aminooctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.3703000000000003 | RDKit |
| 1.3703 | RDKit | |
| Molar Refractivity | 44.39220000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 159.125928784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 159.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17NO2.
