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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 Weight:
100.20499999999998 g/mol
Names and Synonyms:
Triptane
NSC 73938
Trimethylbutane
2,3,3-Trimethylbutane
Triptan
Triptane
2,2,3-Trimethylbutane
Butane, 2,2,3-trimethyl-
Identifiers:
SMILES:
CC(C)C(C)(C)C
InChI:
InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.20 g/mol | Legacy Database |
| density | 0.69 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Triptane None | Legacy Database |
| cas-boiling-point | 80.8 °C None | Legacy Database |
| cas-canonical-smile | CC(C)C(C)(C)C None | Legacy Database |
| cas-density | 0.6945 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ZISSAWUMDACLOM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -25 °C None | Legacy Database |
| cas-name | 2,2,3-Trimethylbutane None | Legacy Database |
| wikipedia-name | Triptane None | Legacy Database |
| LogP | 2.6885000000000012 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.20499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.12520051199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.292999999999985 | RDKit |
