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Molecule
2-Isothiocyanato-2,4,4-Trimethylpentane
CAS: 17701-76-7 · C9H17NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17701-76-7
- Molecular Formula
- C9H17NS
- Molecular Mass
- 171.31 g/mol
Identifiers
CAS Registry Number
17701-76-7
SMILES
CC(C)(C)CC(C)(C)N=C=S
InChI Key
KUGHMFIBHMZICO-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
Names and Synonyms
- 2-Isothiocyanato-2,4,4-Trimethylpentane Synonym
- Pentane, 2-isothiocyanato-2,4,4-trimethyl- Synonym
- Isothiocyanic acid, 1,1,3,3-tetramethylbutyl ester Synonym
- 2-Isothiocyanato-2,4,4-trimethylpentane Synonym
- 2-(Isothiocyanato)-2,4,4-trimethylpentane Synonym
- NSC 65473 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.31 g/mol | CAS Common Chemistry |
| 171.309 g/mol | RDKit | |
| 171.302 g/mol | chempirical lib | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | S=C=NC(C)(C)CC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KUGHMFIBHMZICO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isothiocyanato-2,4,4-trimethylpentane | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.304000000000002 | RDKit |
| 3.304 | RDKit | |
| 3.45 | chempirical lib | |
| Molar Refractivity | 53.17700000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 171.108170544 g/mol | RDKit |
| Boiling Point | 91-97 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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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MW = 171.31 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H17NS.
