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8-Aminooctanoic Acid
CAS: 1002-57-9 | C8H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1002-57-9
Molecular Formula:
C8H17NO2
Molecular Mass:
159.23 g/mol
Names and Synonyms:
8-Aminooctanoic Acid
Octanoic acid, 8-amino-
8-Aminooctanoic acid
η-Aminocaprylic acid
ω-Aminocaprylic acid
8-Aminocaprylic acid
ω-Aminooctanoic acid
NSC 59019
Poly(8-aminocaprylic acid)
Identifiers:
SMILES:
NCCCCCCCC(=O)O
InChI:
InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
Key Properties
Melting Point
194 °C (decomp)
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 | 159.23 g/mol | CAS Common Chemistry |
| 159.229 g/mol | RDKit | |
| 159.125928784 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 |
| LogP | 1.3703000000000003 | RDKit |
| Molar Refractivity | 44.39220000000002 | RDKit |
