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Molecule
11-Aminoundecanoic Acid
CAS: 2432-99-7 · C11H23NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2432-99-7
- Molecular Formula
- C11H23NO2
- Molecular Mass
- 201.31 g/mol
Identifiers
CAS Registry Number
2432-99-7
SMILES
NCCCCCCCCCCC(=O)O
InChI Key
GUOSQNAUYHMCRU-UHFFFAOYSA-N
InChI
InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14)
Names and Synonyms
- 11-Aminoundecanoic Acid Synonym
- Undecanoic acid, 11-amino- Synonym
- 11-Aminoundecanoic acid Synonym
- NSC 240503 Synonym
- NSC 662428 Synonym
- Aminoundecanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.31 g/mol | CAS Common Chemistry |
| 201.30999999999997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/11-Aminoundecanoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C11H23NO2/c12-10-8-6-4-2-1-3-5-7-9-11(13)14/h1-10,12H2,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GUOSQNAUYHMCRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | Aminoundecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.5406000000000004 | RDKit |
| 2.5406 | RDKit | |
| Molar Refractivity | 58.24320000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 201.172878976 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 = 201.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H23NO2.
