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4-Decylaniline
CAS: 37529-30-9 | C16H27N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37529-30-9
Molecular Formula:
C16H27N
Molecular Mass:
233.40 g/mol
Names and Synonyms:
4-Decylaniline
Benzenamine, 4-decyl-
Aniline, p-decyl-
4-Decylbenzenamine
p-n-Decylaniline
4-n-Decylaniline
p-Decylaniline
4-Decylaniline
4-Decylphenylamine
Identifiers:
SMILES:
CCCCCCCCCCc1ccc(N)cc1
InChI:
InChI=1S/C16H27N/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h11-14H,2-10,17H2,1H3
Key Properties
Boiling Point
219 °C
CAS Common Chemistry
Melting Point
25 °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 | 233.40 g/mol | CAS Common Chemistry |
| 233.399 g/mol | RDKit | |
| 233.21434986399998 g/mol | RDKit | |
| Melting Point | 25 °C | CAS Common Chemistry |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H27N/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h11-14H,2-10,17H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGENWPANMZLPIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Decylaniline | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.9520000000000035 | RDKit |
| Molar Refractivity | 77.16840000000005 | RDKit |
