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| CAS No.: | 583-48-2 |
|---|---|
| Name: | 3,4-Dimethylhexane |
| Molecular Structure: | |
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|
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| Formula: | C8H18 |
| Molecular Weight: | 114.231 |
| Synonyms: | 3,4-Dimethylhexane;NSC 74173; |
| EINECS: | 209-504-7 |
| Density: | 0.707 g/cm3 |
| Boiling Point: | 116.6 °C at 760 mmHg |
| Flash Point: | 31.6 °C |
| Hazard Symbols: |
 F, Xn
|
| Risk Codes: | R11; R36/37/38; R65 |
| PSA: | 0.00000 |
| LogP: | 3.07860 |
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Specification
This chemical is called Hexane, 3,4-dimethyl-, and its systematic name is 3,4-dimethylhexane. With the molecular formula of C8H18, its molecular weight is 114.23. The CAS registry number of this chemical is 583-48-2.
Other characteristics of the Hexane, 3,4-dimethyl- can be summarised as followings: (1)ACD/LogP: 4.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.64; (4)ACD/LogD (pH 7.4): 4.64; (5)ACD/BCF (pH 5.5): 1973.13; (6)ACD/BCF (pH 7.4): 1973.13; (7)ACD/KOC (pH 5.5): 7948.2; (8)ACD/KOC (pH 7.4): 7948.2; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.399; (13)Molar Refractivity: 39.02 cm3; (14)Molar Volume: 161.3 cm3; (15)Polarizability: 15.47×10-24cm3; (16)Surface Tension: 20.9 dyne/cm; (17)Density: 0.707 g/cm3; (18)Flash Point: 31.6 °C; (19)Enthalpy of Vaporization: 33.24 kJ/mol; (20)Boiling Point: 116.6 °C at 760 mmHg; (21)Vapour Pressure: 21.5 mmHg at 25°C.
Production method of this chemical: The Hexane, 3,4-dimethyl- could be obtained by the reactants of 1-iodo-2-methyl-propane and isobutyllithium. The yield is 50 %.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: CC(CC)C(C)CC
2.InChI: InChI=1/C8H18/c1-5-7(3)8(4)6-2/h7-8H,5-6H2,1-4H3
3.InChIKey: RNTWWGNZUXGTAX-UHFFFAOYAT