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Molecule
4-Dodecylaniline
CAS: 104-42-7 · C18H31N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104-42-7
- Molecular Formula
- C18H31N
- Molecular Mass
- 261.45 g/mol
Identifiers
CAS Registry Number
104-42-7
SMILES
CCCCCCCCCCCCc1ccc(N)cc1
InChI Key
KLPPPIIIEMUEGP-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Dodecylaniline Systematic Name
- Benzenamine, 4-dodecyl- Synonym
- Aniline, p-dodecyl- Synonym
- 4-Dodecylbenzenamine Synonym
- p-Dodecylaniline Synonym
- (p-Aminododecyl)benzene Synonym
- 4-n-Dodecylaniline Synonym
- 4-Dodecylaniline Synonym
- 1-(p-Aminophenyl)dodecane Synonym
- 4-Dodecylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.45 g/mol | CAS Common Chemistry |
| 261.453 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 |
| 5.7322 | RDKit | |
| 5.59 | chempirical lib | |
| Molar Refractivity | 86.40240000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 261.245649992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 261.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H31N.
