Back to Search
Molecule
Dodecylamine, Acetate
CAS: 2016-56-0 · C14H31NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2016-56-0
- Molecular Formula
- C14H31NO2
- Molecular Mass
- 245.41 g/mol
Identifiers
CAS Registry Number
2016-56-0
SMILES
CC(=O)O.CCCCCCCCCCCCN
InChI Key
HBRNMIYLJIXXEE-UHFFFAOYSA-N
InChI
InChI=1S/C12H27N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2(3)4/h2-13H2,1H3;1H3,(H,3,4)
Names and Synonyms
- Dodecylamine, Acetate Systematic Name
- 1-Dodecanamine, acetate (1:1) Synonym
- Dodecylamine, acetate Synonym
- 1-Dodecanamine, acetate Synonym
- Laurylamine acetate Synonym
- n-Dodecylamine acetate Synonym
- Dodecylammonium acetate Synonym
- Armac 12D Synonym
- Lauryl ammonium acetate Synonym
- Nopcogen 16L Synonym
- Laurylamine acetic acid salt Synonym
- NSC 97256 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.41 g/mol | CAS Common Chemistry |
| 245.4069999999999 g/mol | RDKit | |
| 245.407 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.NCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2(3)4/h2-13H2,1H3;1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=HBRNMIYLJIXXEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68.5-69 °C | CAS Common Chemistry |
| Name | Dodecylamine, acetate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.31999999999999 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 3.9569000000000027 | RDKit |
| 3.9569 | RDKit | |
| Molar Refractivity | 74.20820000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 245.235479232 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
Convert
Quick conversion
MW = 245.41 g/mol. Edit any field — others recompute live.
