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Molecule
12-Aminododecanoic Acid
CAS: 693-57-2 · C12H25NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 693-57-2
- Molecular Formula
- C12H25NO2
- Molecular Mass
- 215.34 g/mol
Identifiers
CAS Registry Number
693-57-2
SMILES
NCCCCCCCCCCCC(=O)O
InChI Key
PBLZLIFKVPJDCO-UHFFFAOYSA-N
InChI
InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)
Names and Synonyms
- 12-Aminododecanoic Acid Systematic Name
- Dodecanoic acid, 12-amino- Synonym
- 12-Aminododecanoic acid Synonym
- λ-Aminolauric acid Synonym
- ω-Aminolauric acid Synonym
- 12-Aminolauric acid Synonym
- ω-Aminododecanoic acid Synonym
- ADA Synonym
- 12-Amindodecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.34 g/mol | CAS Common Chemistry |
| 215.33699999999996 g/mol | RDKit | |
| 215.337 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=PBLZLIFKVPJDCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184 °C | CAS Common Chemistry |
| Name | 12-Aminododecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.9307000000000007 | RDKit |
| 2.9307 | RDKit | |
| Molar Refractivity | 62.86020000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 215.18852904 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 = 215.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H25NO2.
