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| CAS No.: | 29394-58-9 |
|---|---|
| Name: | (S)-(+)-1-Iodo-2-methylbutane |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C5H11I |
| Molecular Weight: | 198.047 |
| Synonyms: | Butane,1-iodo-2-methyl-, (S)- (8CI);(S)-(+)-1-Iodo-2-methylbutane;(S)-1-Iodo-2-methylbutane;(S)-2-Methylbutyl iodide;(2S)-1-iodo-2-methylbutane;(S)-(+)-1-Iodo-2-methylbutane;butane, 1-iodo-2-methyl-, (2S)-;Butane, 1-iodo-2-methyl-, (S)-; |
| Density: | 1.52 g/cm3 |
| Melting Point: | -85.6°C (estimate) |
| Boiling Point: | 146.6 °C at 760 mmHg |
| Flash Point: | 42.8 °C |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10-36/37/38 |
| Safety: | 16-26-36 |
| Transport Information: | UN 1993 3 |
| PSA: | 0.00000 |
| LogP: | 2.46750 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 534-00-9
(S)-2-methylbutyl bromide
- 29394-58-9
(S)-1-iodo-2-methyl-butane
| Conditions | Yield |
|---|---|
| With sodium iodide In acetone 1) 1 h, 25 deg C, 2) 3 h, reflux; | 91% |
- 38261-81-3
(S)-2-methylbutyl tosylate
- 29394-58-9
(S)-1-iodo-2-methyl-butane
| Conditions | Yield |
|---|---|
| With sodium iodide In N,N-dimethyl-formamide at 60℃; for 1h; | 89% |
| With sodium iodide In acetone for 6h; Heating; | 75% |
| With iodine; magnesium In diethyl ether at 20℃; for 13h; | 71% |
- 1565-80-6
(2S)-2-methyl-1-butanol
- 29394-58-9
(S)-1-iodo-2-methyl-butane
| Conditions | Yield |
|---|---|
| With 1H-imidazole; iodine; triphenylphosphine In dichloromethane at 20℃; for 2h; Inert atmosphere; | 83% |
| With 1H-imidazole; iodine; triphenylphosphine In dichloromethane at 20℃; for 5h; | 79% |
| With triphenyl phosphite; iodine In dichloromethane | 77% |
- 29394-58-9
(S)-1-iodo-2-methyl-butane
| Conditions | Yield |
|---|---|
| With sodium hydroxide; iodine In tetrahydrofuran; water |
- 1565-80-6
(2S)-2-methyl-1-butanol
- 29394-58-9
(S)-1-iodo-2-methyl-butane
| Conditions | Yield |
|---|---|
| With diethyl ether; magnesium iodide |
- 130797-59-0
(S)-2-Methylbutyl tetrahydropyranyl ether
- 29394-58-9
(S)-1-iodo-2-methyl-butane
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: p-TsOH*H2O / methanol / 4 h / Heating 2: pyridine / 12 h / 0 - 5 °C 3: 75 percent / NaI / acetone / 6 h / Heating View Scheme | |
| Multi-step reaction with 3 steps 1: 96 percent / pyridinium p-toluenesulfonate / ethanol / 12 h / Ambient temperature 2: 98 percent / pyridine / 12 h / 0 - 5 °C 3: 66 percent / sodium iodide / acetone / 12 h / Heating View Scheme |
- 104418-40-8
(S)-2-methyl-1-butyl methanesulfonate
- 29394-58-9
(S)-1-iodo-2-methyl-butane
| Conditions | Yield |
|---|---|
| With sodium iodide In acetone Finkelstein reaction; Reflux; |
- 29394-58-9
(S)-1-iodo-2-methyl-butane
- 68314-54-5
1-bromo-2-(methoxymethoxy)benzene
- 1361331-82-9
(S)-1-(methoxymethoxy)-2-(2-methylbutyl)benzene
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-2-(methoxymethoxy)benzene With magnesium In tetrahydrofuran Kumada coupling reaction; Inert atmosphere; Reflux; Stage #2: (S)-1-iodo-2-methyl-butane With iron(III)-acetylacetonate; N,N,N,N,-tetramethylethylenediamine; hexamethylenetetramine In tetrahydrofuran at 0℃; for 1.5h; Kumada coupling reaction; | 98% |
| Stage #1: (S)-1-iodo-2-methyl-butane With magnesium In tetrahydrofuran for 1h; Inert atmosphere; Heating; Stage #2: 1-bromo-2-(methoxymethoxy)benzene With N,N,N,N,N,N-hexamethylphosphoric triamide; iron(III)-acetylacetonate; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at 0℃; for 1.5h; Kumada coupling reaction; Inert atmosphere; | 98% |
- 29394-58-9
(S)-1-iodo-2-methyl-butane
- 185745-69-1
((S)-9-Methyl-tridecane-1-sulfonyl)-benzene
- 185745-73-7
((3S,13S)-3,13-Dimethyl-heptadecane-5-sulfonyl)-benzene
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide; hexane 1.) -78 deg C to -30 deg C, 2.) -78 deg C to r.t., 5 h; | 95% |
- 29394-58-9
(S)-1-iodo-2-methyl-butane
- 69856-85-5, 69856-87-7
N-((R)-2-Hydroxy-1-methyl-2-phenyl-ethyl)-N-methyl-propionamide
- 192060-48-3
(2S,4S)-N-[(1'R,2'R)-2'-hydroxy-1'-methyl-2'-phenylethyl]-N-methyl-2,4-dimethylhexanamide
| Conditions | Yield |
|---|---|
| With n-butyllithium; diisopropylamine; lithium chloride In tetrahydrofuran at 23℃; for 18h; | 94% |
- Total:17 Page 1 of 1 1
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Specification
The Butane,1-iodo-2-methyl-, (2S)-, with the CAS registry number 29394-58-9, has the systematic name of (2S)-1-iodo-2-methylbutane. It is a kind of clear colorless to yellow liquid, and belongs to the following product categories: Chiral Building Blocks; Halogenated Hydrocarbons; Organic Building Blocks. The molecular formula of the chemical is C5H11I.
The characteristics of Butane,1-iodo-2-methyl-, (2S)- are as followings: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.44; (4)ACD/LogD (pH 7.4): 3.44; (5)ACD/BCF (pH 5.5): 241.6; (6)ACD/BCF (pH 7.4): 241.6; (7)ACD/KOC (pH 5.5): 1767.8; (8)ACD/KOC (pH 7.4): 1767.8; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: Å2; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 38.14 cm3; (15)Molar Volume: 130.2 cm3; (16)Polarizability: 15.12×10-24cm3; (17)Surface Tension: 29 dyne/cm; (18)Density: 1.52 g/cm3; (19)Flash Point: 42.8 °C; (20)Enthalpy of Vaporization: 36.78 kJ/mol; (21)Boiling Point: 146.6 °C at 760 mmHg; (22)Vapour Pressure: 5.82 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is a kind of flammable chemical which irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Keep away from sources of ignition - No smoking; Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: IC[C@@H](C)CC
(2)InChI: InChI=1/C5H11I/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/t5-/m0/s1
(3)InChIKey: RHBHXHXNWHTGSO-YFKPBYRVBR