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| CAS No.: | 2855-08-5 |
|---|---|
| Name: | 1-CHLORO-3,3-DIMETHYLBUTANE |
| Molecular Structure: | |
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| Formula: | C6H13Cl |
| Molecular Weight: | 120.622 |
| Synonyms: | 1-Chloro-3,3-dimethylbutane;3,3-Dimethylbutyl chloride;4-Chloro-2,2-dimethylbutane;NSC 76580;Neohexylchloride; |
| EINECS: | 220-665-2 |
| Density: | 0.867g/cm3 |
| Melting Point: | -35.1°C (estimate) |
| Boiling Point: | 114.4 °C at 760 mmHg |
| Flash Point: | 19 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Hazard Symbols: | R11:Highly flammable.; |
| Risk Codes: | 11 |
| Safety: | 9-16-33 |
| Transport Information: | 1993 |
| PSA: | 0.00000 |
| LogP: | 2.66140 |
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Specification
The cas register number of 1-Chloro-3,3-dimethylbutane is 2855-08-5. It also can be called as Butane,1-chloro-3,3-dimethyl- and the IUPAC Name about this chemical is 1-chloro-3,3-dimethylbutane.
Physical properties about 1-Chloro-3,3-dimethylbutane are: (1)ACD/LogP: 3.26; (2)ACD/LogD (pH 5.5): 3.26; (3)ACD/LogD (pH 7.4): 3.26; (4)ACD/BCF (pH 5.5): 176.89; (5)ACD/BCF (pH 7.4): 176.89; (6)ACD/KOC (pH 5.5): 1414.19; (7)ACD/KOC (pH 7.4): 1414.19; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.412; (10)Molar Refractivity: 34.66 cm3; (11)Molar Volume: 139 cm3; (12)Polarizability: 13.74x10-24cm3; (13)Surface Tension: 22.9 dyne/cm; (14)Enthalpy of Vaporization: 33.82 kJ/mol; (15)Boiling Point: 114.4 °C at 760 mmHg; (16)Vapour Pressure: 23.6 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,3-dimethyl-butan-1-ol. This reaction will need reagent pyridine, thionyl chloride with reaction temperature of 130 ℃.
Uses of 1-Chloro-3,3-dimethylbutane: it can be used to produce 3,3-dimethyl-butyraldehyde at temperature of 135 - 140 ℃. This reaction will need reagent DMSO, NaBr, ZnO with reaction time of 14 hours. The yield is about 58%.
When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable.When you are using it, please keep container in a well-ventilated place and keep away from sources of ignition, you also need take precautionary measures against static discharges.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCCC(C)(C)C
(2)InChI: InChI=1/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3
(3)InChIKey: XGCKOSFYXBAPQM-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C6H13Cl/c1-6(2,3)4-5-7/h4-5H2,1-3H3
(5)Std. InChIKey: XGCKOSFYXBAPQM-UHFFFAOYSA-N