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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
Names and Synonyms:
Dodecylamine, Acetate
1-Dodecanamine, acetate (1:1)
Dodecylamine, acetate
1-Dodecanamine, acetate
Laurylamine acetate
n-Dodecylamine acetate
Dodecylammonium acetate
Armac 12D
Lauryl ammonium acetate
Nopcogen 16L
Laurylamine acetic acid salt
NSC 97256
Identifiers:
SMILES:
CC(=O)O.CCCCCCCCCCCCN
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)
Key Properties
Melting Point
68.5-69 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.41 g/mol | CAS Common Chemistry |
| 245.4069999999999 g/mol | RDKit | |
| 245.235479232 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 |
| LogP | 3.9569000000000027 | RDKit |
| Molar Refractivity | 74.20820000000005 | RDKit |
