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Molecule
4-Propylaniline
CAS: 2696-84-6 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2696-84-6
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
2696-84-6
SMILES
CCCc1ccc(N)cc1
InChI Key
OAPDPORYXWQVJE-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3
Names and Synonyms
- 4-Propylaniline Systematic Name
- Benzenamine, 4-propyl- Synonym
- Aniline, p-propyl- Synonym
- 4-Propylbenzenamine Synonym
- p-n-Propylaniline Synonym
- p-Propylaniline Synonym
- 4-n-Propylaniline Synonym
- 4-Propylaniline Synonym
- p-Aminopropylbenzene Synonym
- p-Propylaminobenzene Synonym
- (4-Propylphenyl)amine Synonym
- NSC 13208 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.940 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OAPDPORYXWQVJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.0-114.5 °C | CAS Common Chemistry |
| Name | 4-Propylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.2213000000000003 | RDKit |
| 2.2213 | RDKit | |
| 2.08 | chempirical lib | |
| Molar Refractivity | 44.849400000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 135.21 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
