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Molecule
Triptane
CAS: 464-06-2 · C7H16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 464-06-2
- Molecular Formula
- C7H16
- Molecular Mass
- 100.20 g/mol
Identifiers
CAS Registry Number
464-06-2
SMILES
CC(C)C(C)(C)C
InChI Key
ZISSAWUMDACLOM-UHFFFAOYSA-N
InChI
InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3
Names and Synonyms
- Triptane Common Name
- Butane, 2,2,3-trimethyl- Synonym
- 2,2,3-Trimethylbutane Synonym
- Triptane Synonym
- Triptan Synonym
- 2,3,3-Trimethylbutane Synonym
- Trimethylbutane Synonym
- NSC 73938 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.20 g/mol | CAS Common Chemistry |
| 100.20499999999998 g/mol | RDKit | |
| 100.205 g/mol | RDKit | |
| Density | 0.69 g/cm³ | CAS Common Chemistry |
| 0.6945 g/cm3 @ 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 |
| 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 |
| 2.6885 | RDKit | |
| Molar Refractivity | 34.292999999999985 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.12520051199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 100.20 g/mol; density = 0.690 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16.
