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Molecule
1-Chloro-3,3-Dimethylbutane
CAS: 2855-08-5 · C6H13Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2855-08-5
- Molecular Formula
- C6H13Cl
- Molecular Mass
- 120.62 g/mol
Identifiers
CAS Registry Number
2855-08-5
SMILES
CC(C)(C)CCCl
InChI Key
XGCKOSFYXBAPQM-UHFFFAOYSA-N
InChI
InChI=1S/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3
Names and Synonyms
- 1-Chloro-3,3-Dimethylbutane Systematic Name
- Butane, 1-chloro-3,3-dimethyl- Synonym
- 1-Chloro-3,3-dimethylbutane Synonym
- Neohexyl chloride Synonym
- 3,3-Dimethylbutyl chloride Synonym
- 4-Chloro-2,2-dimethylbutane Synonym
- NSC 76580 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.62 g/mol | CAS Common Chemistry |
| 120.623 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8670 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 115 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGCKOSFYXBAPQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3,3-dimethylbutane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6614000000000013 | RDKit |
| 2.6614 | RDKit | |
| Molar Refractivity | 34.791999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.07057809599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 120.62 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
