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Molecule
Tributylamine
CAS: 102-82-9 · C12H27N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-82-9
- Molecular Formula
- C12H27N
- Molecular Mass
- 185.35 g/mol
Identifiers
CAS Registry Number
102-82-9
SMILES
CCCCN(CCCC)CCCC
InChI Key
IMFACGCPASFAPR-UHFFFAOYSA-N
InChI
InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3
Names and Synonyms
- Tributylamine Common Name
- 1-Butanamine, N,N-dibutyl- Synonym
- Tributylamine Synonym
- N,N-Dibutyl-1-butanamine Synonym
- Tri-n-butylamine Synonym
- Tris-n-butylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.35 g/mol | CAS Common Chemistry |
| 185.35499999999993 g/mol | RDKit | |
| 185.355 g/mol | RDKit | |
| Density | 0.78 g/cm³ | CAS Common Chemistry |
| 0.7782 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tributylamine | CAS Common Chemistry |
| Boiling Point | 216.5 °C | CAS Common Chemistry |
| Canonical SMILES | N(CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IMFACGCPASFAPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -70 °C | CAS Common Chemistry |
| Name | Tributylamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 3.6887000000000025 | RDKit |
| 3.6887 | RDKit | |
| Molar Refractivity | 61.16400000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 185.21434986399998 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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Quick conversion
MW = 185.35 g/mol; density = 0.780 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H27N.
