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Molecule
Diallylamine
CAS: 124-02-7 · C6H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 124-02-7
- Molecular Formula
- C6H11N
- Molecular Mass
- 97.16 g/mol
Identifiers
CAS Registry Number
124-02-7
SMILES
C=CCNCC=C
InChI Key
DYUWTXWIYMHBQS-UHFFFAOYSA-N
InChI
InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2
Names and Synonyms
- Diallylamine Common Name
- 2-Propen-1-amine, N-2-propen-1-yl- Synonym
- Diallylamine Synonym
- 2-Propen-1-amine, N-2-propenyl- Synonym
- N-2-Propen-1-yl-2-propen-1-amine Synonym
- Di-2-propenylamine Synonym
- N-2-propenyl-2-propen-1-amine Synonym
- NSC 20948 Synonym
- Bisallylamine Synonym
- N,N-Bis(allyl)amine Synonym
- Bis-allylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.16 g/mol | CAS Common Chemistry |
| 97.16099999999999 g/mol | RDKit | |
| 97.161 g/mol | RDKit | |
| Density | 0.79 g/cm³ | CAS Common Chemistry |
| 0.7889 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diallylamine | CAS Common Chemistry |
| Boiling Point | 111 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCNCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DYUWTXWIYMHBQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -88.4 °C | CAS Common Chemistry |
| Name | Diallylamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 0.948 | RDKit |
| Molar Refractivity | 33.26369999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 97.08914935199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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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Quick conversion
MW = 97.16 g/mol; density = 0.790 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11N.
