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2-Isothiocyanato-2,4,4-Trimethylpentane
CAS: 17701-76-7 | C9H17NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17701-76-7
Molecular Formula:
C9H17NS
Molecular Mass:
171.31 g/mol
Names and Synonyms:
2-Isothiocyanato-2,4,4-Trimethylpentane
Pentane, 2-isothiocyanato-2,4,4-trimethyl-
Isothiocyanic acid, 1,1,3,3-tetramethylbutyl ester
2-Isothiocyanato-2,4,4-trimethylpentane
2-(Isothiocyanato)-2,4,4-trimethylpentane
NSC 65473
Identifiers:
SMILES:
CC(C)(C)CC(C)(C)N=C=S
InChI:
InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3
Key Properties
Boiling Point
91-97 °C @ Press: 10 Torr
CAS Common Chemistry
Density
0.91 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.31 g/mol | CAS Common Chemistry |
| 171.309 g/mol | RDKit | |
| 171.108170544 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.91 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 91-97 °C @ Press: 10 Torr | 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 |
| Molar Refractivity | 53.17700000000004 | RDKit |
