Back to Search
(±)-2-Aminooctanoic Acid
CAS: 644-90-6 | C8H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
644-90-6
Molecular Formula:
C8H17NO2
Molecular Mass:
159.23 g/mol
Names and Synonyms:
(±)-2-Aminooctanoic Acid
Octanoic acid, 2-amino-
Octanoic acid, 2-amino-, DL-
Octanoic acid, 2-amino-, (±)-
2-Aminooctanoic acid
2-Amino-DL-caprylic acid
DL-α-Aminocaprylic acid
(±)-2-Aminooctanoic acid
DL-α-Aminooctanoic acid
DL-2-Aminooctanoic acid
α-Aminocaprylic acid
α-Aminooctanoic acid
(±)-2-Aminocaprylic acid
NSC 123023
NSC 20147
DL-2-Aminocaprylic acid
(±)-α-Aminocaprylic acid
2-Azaniumyloctanoate
Identifiers:
SMILES:
CCCCCCC(N)C(=O)O
InChI:
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
Key Properties
Melting Point
270 °C
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)C(N)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AKVBCGQVQXPRLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | (±)-2-Aminooctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.3687 | RDKit |
| Molar Refractivity | 44.370200000000004 | RDKit |
