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Molecule
4-Methylpentanenitrile
CAS: 542-54-1 · C6H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 542-54-1
- Molecular Formula
- C6H11N
- Molecular Mass
- 97.16 g/mol
Identifiers
CAS Registry Number
542-54-1
SMILES
CC(C)CCC#N
InChI Key
DUJMVKJJUANUMQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3
Names and Synonyms
- 4-Methylpentanenitrile Synonym
- Pentanenitrile, 4-methyl- Synonym
- Valeronitrile, 4-methyl- Synonym
- 4-Methylpentanenitrile Synonym
- Isoamyl cyanide Synonym
- Isocapronitrile Synonym
- 4-Methylvaleronitrile Synonym
- 4-Methylpentanonitrile Synonym
- Isohexanonitrile Synonym
- Isopentyl cyanide Synonym
- NSC 6109 Synonym
- Isopentylnitrile Synonym
- 4-Methylpentenenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.16 g/mol | CAS Common Chemistry |
| 97.161 g/mol | RDKit | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.8009 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 156.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N/c1-6(2)4-3-5-7/h6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DUJMVKJJUANUMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51 °C | CAS Common Chemistry |
| Name | 4-Methylpentanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.94618 | RDKit |
| 1.9462 | RDKit | |
| Molar Refractivity | 29.684999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 97.08914935199999 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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Quick conversion
MW = 97.16 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11N.
