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Molecule
(±)-2-Aminooctanoic Acid
CAS: 644-90-6 · C8H17NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 644-90-6
- Molecular Formula
- C8H17NO2
- Molecular Mass
- 159.23 g/mol
Identifiers
CAS Registry Number
644-90-6
SMILES
CCCCCCC(N)C(=O)O
InChI Key
AKVBCGQVQXPRLD-UHFFFAOYSA-N
InChI
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
Names and Synonyms
- (±)-2-Aminooctanoic Acid Synonym
- Octanoic acid, 2-amino- Synonym
- Octanoic acid, 2-amino-, DL- Synonym
- Octanoic acid, 2-amino-, (±)- Synonym
- 2-Aminooctanoic acid Synonym
- 2-Amino-DL-caprylic acid Synonym
- DL-α-Aminocaprylic acid Synonym
- (±)-2-Aminooctanoic acid Synonym
- DL-α-Aminooctanoic acid Synonym
- DL-2-Aminooctanoic acid Synonym
- α-Aminocaprylic acid Synonym
- α-Aminooctanoic acid Synonym
- (±)-2-Aminocaprylic acid Synonym
- NSC 123023 Synonym
- NSC 20147 Synonym
- DL-2-Aminocaprylic acid Synonym
- (±)-α-Aminocaprylic acid Synonym
- 2-Azaniumyloctanoate 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)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 |
| 63.32 Ų | RDKit | |
| LogP | 1.3687 | RDKit |
| Molar Refractivity | 44.370200000000004 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
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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 = 159.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H17NO2.
