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Molecule
Undecylamine
CAS: 7307-55-3 · C11H25N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7307-55-3
- Molecular Formula
- C11H25N
- Molecular Mass
- 171.33 g/mol
Identifiers
CAS Registry Number
7307-55-3
SMILES
CCCCCCCCCCCN
InChI Key
QFKMMXYLAPZKIB-UHFFFAOYSA-N
InChI
InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3
Names and Synonyms
- Undecylamine Synonym
- 1-Undecanamine Synonym
- Undecylamine Synonym
- n-Undecylamine Synonym
- Hendecylamine Synonym
- 1-Undecylamine Synonym
- 1-Aminoundecane Synonym
- Monoundecylamine Synonym
- NSC 3398 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.33 g/mol | CAS Common Chemistry |
| 171.32799999999997 g/mol | RDKit | |
| 171.328 g/mol | RDKit | |
| Boiling Point | 242 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QFKMMXYLAPZKIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17 °C | CAS Common Chemistry |
| Name | Undecylamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.475900000000001 | RDKit |
| 3.4759 | RDKit | |
| Molar Refractivity | 56.28140000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 171.19869979999999 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 = 171.33 g/mol. Edit any field — others recompute live.
