Back to Search
4-Dodecylaniline
CAS: 104-42-7 | C18H31N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-42-7
Molecular Formula:
C18H31N
Molecular Mass:
261.45 g/mol
Names and Synonyms:
4-Dodecylaniline
Benzenamine, 4-dodecyl-
Aniline, p-dodecyl-
4-Dodecylbenzenamine
p-Dodecylaniline
(p-Aminododecyl)benzene
4-n-Dodecylaniline
4-Dodecylaniline
1-(p-Aminophenyl)dodecane
4-Dodecylphenylamine
Identifiers:
SMILES:
CCCCCCCCCCCCc1ccc(N)cc1
InChI:
InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3
Key Properties
Boiling Point
220-221 °C
CAS Common Chemistry
Melting Point
40.5 °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 | 261.45 g/mol | CAS Common Chemistry |
| 261.453 g/mol | RDKit | |
| 261.245649992 g/mol | RDKit | |
| Boiling Point | 220-221 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KLPPPIIIEMUEGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 40.5 °C | CAS Common Chemistry |
| Name | 4-Dodecylaniline | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 5.732200000000005 | RDKit |
| Molar Refractivity | 86.40240000000006 | RDKit |
