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Triptane
CAS: 464-06-2 | C7H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
464-06-2
Molecular Formula:
C7H16
Molecular Mass:
100.20 g/mol
Names and Synonyms:
Triptane
Butane, 2,2,3-trimethyl-
2,2,3-Trimethylbutane
Triptane
Triptan
2,3,3-Trimethylbutane
Trimethylbutane
NSC 73938
Identifiers:
SMILES:
CC(C)C(C)(C)C
InChI:
InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3
Key Properties
Boiling Point
80.8 °C
CAS Common Chemistry
Melting Point
-25 °C
CAS Common Chemistry
Density
0.69 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 | 100.20 g/mol | CAS Common Chemistry |
| 100.20499999999998 g/mol | RDKit | |
| 100.12520051199999 g/mol | RDKit | |
| Density | 0.69 g/cm³ | CAS Common Chemistry |
| 0.6945 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triptane | CAS Common Chemistry |
| Boiling Point | 80.8 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZISSAWUMDACLOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25 °C | CAS Common Chemistry |
| Name | 2,2,3-Trimethylbutane | CAS Common Chemistry |
| Triptane | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6885000000000012 | RDKit |
| Molar Refractivity | 34.292999999999985 | RDKit |
