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Molecule
2,4,4-Trimethyl-2-Pentanamine
CAS: 107-45-9 · C8H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-45-9
- Molecular Formula
- C8H19N
- Molecular Mass
- 129.25 g/mol
Identifiers
CAS Registry Number
107-45-9
SMILES
CC(C)(C)CC(C)(C)N
InChI Key
QIJIUJYANDSEKG-UHFFFAOYSA-N
InChI
InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3
Names and Synonyms
- 2,4,4-Trimethyl-2-Pentanamine Synonym
- 2-Pentanamine, 2,4,4-trimethyl- Synonym
- Butylamine, 1,1,3,3-tetramethyl- Synonym
- 2,4,4-Trimethyl-2-pentanamine Synonym
- 1,1,3,3-Tetramethylbutylamine Synonym
- tert-Octylamine Synonym
- 2,4,4-Trimethyl-2-pentylamine Synonym
- 1,1,3,3-Tetramethylbutanamine Synonym
- 2-Amino-2,4,4-trimethylpentane Synonym
- Primene TOA Synonym
- tert-Octanamine Synonym
- NSC 33852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.25 g/mol | CAS Common Chemistry |
| 129.24699999999999 g/mol | RDKit | |
| 129.247 g/mol | RDKit | |
| Boiling Point | 138 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QIJIUJYANDSEKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-180 °C | CAS Common Chemistry |
| Name | 2,4,4-Trimethyl-2-pentanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.1599000000000004 | RDKit |
| 2.1599 | RDKit | |
| Molar Refractivity | 42.3384 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 129.151749608 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 |
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200 ppm
180
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| 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 = 129.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H19N.
