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Molecule
2,3,3-Trimethyl-1-Butene
CAS: 594-56-9 · C7H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 594-56-9
- Molecular Formula
- C7H14
- Molecular Mass
- 98.19 g/mol
Identifiers
CAS Registry Number
594-56-9
SMILES
C=C(C)C(C)(C)C
InChI Key
AUYRUAVCWOAHQN-UHFFFAOYSA-N
InChI
InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3
Names and Synonyms
- 2,3,3-Trimethyl-1-Butene Synonym
- 1-Butene, 2,3,3-trimethyl- Synonym
- 2,3,3-Trimethyl-1-butene Synonym
- Triptene Synonym
- 1-Methyl-1-tert-butylethylene Synonym
- 2,3,3-Trimethylbutene Synonym
- 2-tert-Butylpropene Synonym
- 1-Methyl-1-tert-butylethene Synonym
- 1-tert-Butyl-1-methylethylene Synonym
- 2,2,3-Trimethylbutene Synonym
- NSC 73922 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.19 g/mol | CAS Common Chemistry |
| 98.18899999999998 g/mol | RDKit | |
| 98.189 g/mol | RDKit | |
| Density | 0.72 g/cm³ | CAS Common Chemistry |
| 0.7235 g/cm3 @ 40 °C | CAS Common Chemistry | |
| Boiling Point | 77.9 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14/c1-6(2)7(3,4)5/h1H2,2-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUYRUAVCWOAHQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -109.9 °C | CAS Common Chemistry |
| Name | 2,3,3-Trimethyl-1-butene | 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 | 2.608600000000001 | RDKit |
| 2.6086 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 34.26899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 98.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 98.19 g/mol; density = 0.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14.
