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Molecule
Diisoamylamine
CAS: 544-00-3 · C10H23N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 544-00-3
- Molecular Formula
- C10H23N
- Molecular Mass
- 157.30 g/mol
Identifiers
CAS Registry Number
544-00-3
SMILES
CC(C)CCNCCC(C)C
InChI Key
SPVVMXMTSODFPU-UHFFFAOYSA-N
InChI
InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3
Names and Synonyms
- Diisoamylamine Common Name
- 1-Butanamine, 3-methyl-N-(3-methylbutyl)- Synonym
- Diisopentylamine Synonym
- 3-Methyl-N-(3-methylbutyl)-1-butanamine Synonym
- Diisoamylamine Synonym
- NSC 6261 Synonym
- N,N-Bis(3-methylbutyl)amine Synonym
- Bis(3-methylbutyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.30 g/mol | CAS Common Chemistry |
| 157.301 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.768 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 188 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCC(C)C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H23N/c1-9(2)5-7-11-8-6-10(3)4/h9-11H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPVVMXMTSODFPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44 °C | CAS Common Chemistry |
| Name | Diisoamylamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.6682000000000006 | RDKit |
| 2.6682 | RDKit | |
| Molar Refractivity | 51.779700000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 157.183049736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 157.30 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H23N.
