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2-Aminohexadecanoic Acid
CAS: 7769-79-1 | C16H33NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7769-79-1
- Molecular Formula
- C16H33NO2
- Molecular Mass
- 271.44 g/mol
Identifiers
CAS Registry Number
7769-79-1
SMILES
CCCCCCCCCCCCCCC(N)C(=O)O
InChI Key
XELWBYCKQCNAGY-UHFFFAOYSA-N
InChI
InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)
Names and Synonyms
- 2-Aminohexadecanoic Acid Synonym
- Hexadecanoic acid, 2-amino- Synonym
- 2-Aminohexadecanoic acid Synonym
- α-Aminopalmitic acid Synonym
- 2-Azaniumylhexadecanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.44 g/mol | CAS Common Chemistry |
| 271.44499999999994 g/mol | RDKit | |
| 271.445 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=XELWBYCKQCNAGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-225 °C | CAS Common Chemistry |
| Name | 2-Aminohexadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 4.489500000000002 | RDKit |
| 4.4895 | RDKit | |
| Molar Refractivity | 81.30620000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 271.251129296 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
Related
Related molecules
Other compounds with formula C16H33NO2.
