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Hexane, 3-iodo-

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Name

Hexane, 3-iodo-

EINECS 250-552-3
CAS No. 31294-91-4 Density 1.444 g/cm3
PSA 0.00000 LogP 3.00010
Solubility N/A Melting Point -68.15°C (estimate)
Formula C6H13I Boiling Point 171.5 °C at 760 mmHg
Molecular Weight 212.074 Flash Point 55.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 31294-91-4 (3-IODOHEXANE) Hazard Symbols N/A
Synonyms

3-Iodohexane;

Article Data 13

Hexane, 3-iodo- Specification

The Hexane, 3-iodo- has CAS registry number 31294-91-4. Its EINECS registry number is 250-552-3. This chemical's molecular formula is C6H13I and molecular weight is 212.07. What's more, its IUPAC name is 3-Iodohexane.

Physical properties about Hexane, 3-iodo- are: (1)ACD/LogP: 3.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.97; (4)ACD/LogD (pH 7.4): 3.97; (5)ACD/BCF (pH 5.5): 612.25; (6)ACD/BCF (pH 7.4): 612.25; (7)ACD/KOC (pH 5.5): 3439.43; (8)ACD/KOC (pH 7.4): 3439.43; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 42.77 cm3; (15)Molar Volume: 146.7 cm3; (16)Polarizability: 16.95×10-24 cm3; (17)Surface Tension: 29.5 dyne/cm; (18)Density: 1.444 g/cm3; (19)Flash Point: 55.1 °C; (20)Enthalpy of Vaporization: 39.11 kJ/mol; (21)Boiling Point: 171.5 °C at 760 mmHg; (22)Vapour Pressure: 1.86 mmHg at 25 °C.

Uses of Hexane, 3-iodo-: it is used to produce other chemicals. For example, it is used to produce 2, 4-Di-tert-butyl-6-(1-ethyl-butoxy)-phenol by heating. The reaction needs reagent KOH and solvent aq. Ethanol. The reaction time is 3 hours. The yield is about 32 %.

Hexane, 3-iodo- can react with 3, 5-Di-tert-butyl-benzene-1, 2-diol to get 2, 4-Di-tert-butyl-6-(1-ethyl-butoxy)-phenol.

You can still convert the following datas into molecular structure:
(1) SMILES: IC(CC)CCC
(2) InChI: InChI=1/C6H13I/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
(3) InChIKey: QQKICFXKOIDMSQ-UHFFFAOYAE

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