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Molecule
Diheptylamine
CAS: 2470-68-0 · C14H31N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2470-68-0
- Molecular Formula
- C14H31N
- Molecular Mass
- 213.41 g/mol
Identifiers
CAS Registry Number
2470-68-0
SMILES
CCCCCCCNCCCCCCC
InChI Key
NJWMENBYMFZACG-UHFFFAOYSA-N
InChI
InChI=1S/C14H31N/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h15H,3-14H2,1-2H3
Names and Synonyms
- Diheptylamine Synonym
- 1-Heptanamine, N-heptyl- Synonym
- Diheptylamine Synonym
- N-Heptyl-1-heptanamine Synonym
- NSC 79264 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.41 g/mol | CAS Common Chemistry |
| 213.40899999999993 g/mol | RDKit | |
| 213.409 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7940 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCCCCCC)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H31N/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h15H,3-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NJWMENBYMFZACG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.5 °C | CAS Common Chemistry |
| Name | Diheptylamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 4.5168000000000035 | RDKit |
| 4.5168 | RDKit | |
| Molar Refractivity | 70.38770000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 213.24564999199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 213.41 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H31N.
