Conditions | Yield |
---|---|
With 18-crown-6 ether; potassium tert-butylate In Petroleum ether at 60℃; for 2h; | 99% |
With potassium tert-butylate In dimethyl sulfoxide for 2h; | 90% |
With 1,6,17-trioxa-(2',5')-diphenyl-1',3',4'-oxadiazolo[6]phane; 3,4-benz-1,6,17-(O)3-(2',5')-Ph2-1',3',4'-oxadiazolo[6]phane; sodium methylate In dimethyl sulfoxide; Petroleum ether at 30℃; for 4h; | 65% |
Conditions | Yield |
---|---|
With 18-crown-6 ether; potassium tert-butylate In Petroleum ether at 60℃; for 2h; | 91% |
With potassium hydroxide; tetraoctyl ammonium bromide In Petroleum ether at 90℃; for 6h; | 86% |
With potassium tert-butylate; 18-crown-6 ether In Petroleum ether | 84% |
With potassium hydroxide; 2,5-dimethyl-2,5-hexanediol at 100℃; for 0.75h; | 80% |
With potassium tert-butylate Heating; |
1,2-dibromo-3,3-dimethylbutane
A
2,2-dimethyl-3-butyne
B
2-Bromo-3,3-dimethyl-1-butene
C
1-bromo-3,3-dimethylbut-1-ene
Conditions | Yield |
---|---|
With potassium hydroxide; Aliquat 336 In xylene Heating; | A 91% B n/a C n/a |
2-cyclohexylacetylene
N-benzyl 4,4-dimethyl-pent-2-ynylamine
A
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With Lu(N(SiMe3)2)3 In toluene at 130℃; for 12h; Inert atmosphere; Glovebox; Schlenk technique; Sealed tube; | A n/a B 91% |
Conditions | Yield |
---|---|
With palladium(II) sulfate; nickel(II) sulfate hexahydrate; methanesulfonic acid; sulfuric acid; sodium hydroxide In water at -5 - 5℃; under 3750.38 Torr; for 3h; Reagent/catalyst; Autoclave; | 90.2% |
1-phenyl-4,4-dimethylpent-2-yn-1-one
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With potassium hydroxide; water In 1,3,5-trimethyl-benzene distillation; | 90% |
1,1-dichloro-3,3-dimethyl-1-butene
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With methyllithium In tetrahydrofuran at -30 - 0℃; for 1h; Dehalogenation; | 90% |
90% |
4-Phenyl-1-butyne
N-benzyl 4,4-dimethyl-pent-2-ynylamine
A
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With Lu(N(SiMe3)2)3 In toluene at 130℃; for 12h; Inert atmosphere; Glovebox; Schlenk technique; Sealed tube; | A n/a B 89% |
N-benzyl 4,4-dimethyl-pent-2-ynylamine
hex-1-yne
A
2,2-dimethyl-3-butyne
B
N-benzylhept-2-yn-1-amine
Conditions | Yield |
---|---|
With Lu(N(SiMe3)2)3 In toluene at 130℃; for 12h; Inert atmosphere; Glovebox; Schlenk technique; Sealed tube; | A n/a B 87% |
3,3-dimethyl-1-(triphenylphosphanylidene)butan-2-one
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
at 750℃; under 0.01 Torr; for 3h; | 82% |
at 750℃; for 3h; | 82% |
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
Stage #1: 1,1-diamino-3,3-dimethylbutane With potassium bisulfite In hexane at 95℃; for 5h; Stage #2: With hypochlorous acid phenyl ester In hexane at 115℃; for 7h; Temperature; | 79% |
Conditions | Yield |
---|---|
In gas treatment in sealed vial under H2 for 45 min at 120 °C, partly decompd.; | A 2.7% B 19% C 78% |
Conditions | Yield |
---|---|
Stage #1: 3,3-dimethyl-butan-2-one With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at -78℃; for 1h; Inert atmosphere; Stage #2: With diethyl chlorophosphate In tetrahydrofuran; hexane at -78 - 20℃; Inert atmosphere; Stage #3: With lithium diisopropyl amide In tetrahydrofuran; hexane at -78 - 20℃; Inert atmosphere; | 78% |
With Nonafluorobutanesulfonyl fluoride; 1-tert-butyl-2,2,4,4,4-pentakis(dimethylamino)-2Λ5,4Λ5-catenadi(phosphazene) In 1-methyl-pyrrolidin-2-one at -10 - 20℃; | 60% |
Multi-step reaction with 2 steps 1: phosphorus pentachloride / 12 h / 0 °C 2: potassium tert-butylate / dimethyl sulfoxide / 2 h View Scheme |
Conditions | Yield |
---|---|
With potassium hydroxide; 2,3-dimethyl-2,3-butane diol; Aliquat 336 In Petroleum ether for 1.5h; Heating; | 62% |
With sodium amide; mineral oil at 90 - 95℃; |
Conditions | Yield |
---|---|
With hydrogen bromide; toluene-4-sulfonic acid hydrazide In ethanol Ambient temperature; | 51% |
potassium bis(triflyl)methanide
A
2,2-dimethyl-3-butyne
B
C9H12F6O4S2
Conditions | Yield |
---|---|
In dichloromethane at -78 - 20℃; for 4h; Inert atmosphere; | A 38% B 43% |
2,2-dichloro-3,3-dimethylbutane
A
2,2-dimethyl-3-butyne
B
2-chloro-3,3-dimethyl-1-butene
Conditions | Yield |
---|---|
With potassium hydroxide; tetraoctyl ammonium bromide In Petroleum ether at 90℃; for 8h; | A 38% B n/a |
potassium bis(trifluoromethylsulfonyl)imide
A
2,2-dimethyl-3-butyne
B
C8H11F6NO4S2
Conditions | Yield |
---|---|
In dichloromethane at -78 - 20℃; for 4h; Inert atmosphere; | A 18% B 32% |
Conditions | Yield |
---|---|
In dichloromethane at -78 - 20℃; for 4h; Inert atmosphere; | A 15% B 31% |
Conditions | Yield |
---|---|
In pentane at 20℃; | A 30% B 14% |
Conditions | Yield |
---|---|
With bromine; methyl cyclohexane at -60℃; und anschliessend mit Natriumamid in fluessigem Ammoniak bei -70grad; |
2-chloro-3,3-dimethyl-1-butene
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With potassium hydroxide; ethanol; mineral oil at 200℃; |
4,4-dimethyl-2-pentynoic acid
A
2,2-dimethyl-3-butyne
B
methylammonium carbonate
3,3-dimethyl-[1-3H]but-1-yne
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With amine buffer; water at 25℃; Rate constant; μ = 0.10 M; |
3,3-dimethylbut-1-en-2-yl diethyl phosphate
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With lithium diisopropyl amide In tetrahydrofuran |
2-tert-butyl-4-methyl-1,3-oxazin-6-one
A
tert-butyl isocyanide
B
2,2-dimethyl-3-butyne
C
1,2-propanediene
D
acetonitrile
E
prop-1-yne
Conditions | Yield |
---|---|
at -263.2℃; Mechanism; Irradiation; |
3,4,5,6-tetrahydro-2H-pyran-2-one
3-(t-butyldimethylsilyloxy)prop-1-ynyllithium
phenylcarbonochloridothioate
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With pyridine; dmap 1.) THF, 75 min, from -70 deg C to r.t.; 2.) acetonitrile, 1.5 h; Yield given. Multistep reaction; |
Conditions | Yield |
---|---|
With tetrabutyl-ammonium chloride; tetrabutylammonium perchlorate In acetonitrile at 25℃; Rate constant; var. solvents and var. concentration of reagents; |
1,1-dichloro-3,3-dimethyl2-butanol methanesulfonate
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With methyllithium In tetrahydrofuran at -30 - 0℃; for 1h; Elimination; | 78 % Chromat. |
1,1,1-trichloro-3,3-dimethyl-2-butanol methanesulfonate
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With methyllithium In tetrahydrofuran; diethyl ether at -10 - 0℃; for 1h; Elimination; | 81 % Chromat. |
Conditions | Yield |
---|---|
With trimethylamine-N-oxide; sodium acetate; palladium dichloride; copper(l) iodide In acetonitrile at 20℃; for 9h; | 100% |
With 1,4-diaza-bicyclo[2.2.2]octane; air; palladium diacetate; copper(l) iodide In acetonitrile at 20℃; for 2h; | 100% |
With copper(l) iodide; ethyl 2,2-dibromoacetoacetate; triethylamine In dichloromethane at 20℃; for 24h; | 99% |
Conditions | Yield |
---|---|
Stage #1: 3,3-Dimethylbut-1-yne With n-butyllithium In tetrahydrofuran at 0 - 20℃; Stage #2: formaldehyd In tetrahydrofuran at 20 - 65℃; for 17h; Stage #3: With water In ethyl acetate | 100% |
Stage #1: 3,3-Dimethylbut-1-yne With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: formaldehyd In tetrahydrofuran; hexane at -78 - 20℃; for 1h; | 98% |
With n-butyllithium; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at -78 - 20℃; for 2h; | 97% |
2,2-dimethyl-3-butyne
(E)-5-trifluoromethanesulfonyloxymethylidene-1-cyclopenten-1-yl trifluoromethanesulfonate
1-(3,3-Dimethyl-but-1-ynyl)-5-[4,4-dimethyl-pent-2-yn-(E)-ylidene]-cyclopentene
Conditions | Yield |
---|---|
With diisopropylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide In tetrahydrofuran Ambient temperature; | 100% |
With diisopropylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide In tetrahydrofuran Ambient temperature; other substrates; | 100% |
Conditions | Yield |
---|---|
With copper dichloride; palladium dichloride In butan-1-ol; benzene at 40℃; for 12h; | 100% |
With copper dichloride; palladium dichloride In methanol; carbon dioxide at 40℃; under 120012 Torr; for 8h; | 97% |
With palladium diacetate; methanesulfonic acid; molybdovanadophosphate (NPMoV); chloro-p-hydroquinone In 1,4-dioxane at 60℃; for 3h; under O2; | 63% |
2,2-dimethyl-3-butyne
4-oxobutyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
2,2,4,4-tetramethyl-oxazolidine-3-carboxylic acid 4-hydroxy-7,7-dimethyl-oct-5-ynyl ester
Conditions | Yield |
---|---|
With n-butyllithium In tetrahydrofuran at -78 - -18℃; Addition; | 100% |
Conditions | Yield |
---|---|
Stage #1: 3,3-Dimethylbut-1-yne; carbon monoxide With quinoline; tri(2-furyl)germane; tris(2,4-di-tert-butylphenyl)phosphite; bis(η3-allyl-μ-chloropalladium(II)) In toluene at 20℃; under 760.051 Torr; for 5.5h; Stage #2: hexan-1-amine; dmap In toluene at 70℃; for 6h; Further stages.; | 100% |
2,2-dimethyl-3-butyne
carbon monoxide
dibenzylamine
(E)-4,4-dimethyl-N,N-bis(phenylmethyl)-2-pentenamide
Conditions | Yield |
---|---|
Stage #1: 3,3-Dimethylbut-1-yne; carbon monoxide With quinoline; tri(2-furyl)germane; tris(2,4-di-tert-butylphenyl)phosphite; bis(η3-allyl-μ-chloropalladium(II)) In toluene at 20℃; under 760.051 Torr; for 5.5h; Stage #2: dibenzylamine; dmap In toluene at 70℃; for 6h; Further stages.; | 100% |
2,2-dimethyl-3-butyne
bis-{(1S,2R,4R)-2-hydroxy-7,7-dimethylbicyclo[2.2.1]hept-1-ylmethyl}disulfide
(1S,2R)-2-hydroxy-10-(3,3-dimethyl-1-butynylthio)bornane
Conditions | Yield |
---|---|
With N,N,N,N,N,N-hexamethylphosphoric triamide; n-butyllithium In tetrahydrofuran; hexane at -78℃; | 100% |
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With copper dichloride; palladium dichloride In acetonitrile at 20℃; for 8h; | 100% |
With di(rhodium)tetracarbonyl dichloride; tris(2,4,6-trimethylphenyl)phosphine; trifluoroacetyl chloride In chlorobenzene at 130℃; for 3h; stereoselective reaction; | 75% |
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
With copper(ll) bromide; palladium(II) bromide In acetonitrile; benzene at 20℃; for 4h; | 100% |
2,2-dimethyl-3-butyne
benzyl azide
1-(4′-methoxybenzyl)-4-phenyl-1H-1,2,3-triazole
Conditions | Yield |
---|---|
With bis[1-(4-sodiumsulfonatepropyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazolyl-3-ylidine]copper(I) hexafluorophosphate In neat (no solvent) at 20℃; for 1.5h; | 100% |
With copper(l) iodide; 1-decylimidazole at 25℃; for 3h; neat (no solvent); | 99% |
With Cu98Mn2 nanoporous catalyst In toluene at 65℃; for 22h; Huisgen cycloaddition; regioselective reaction; | 99% |
acetaldehyde o-iodophenyl ethyl acetal
2,2-dimethyl-3-butyne
2-(3,3-dimethyl-1-butynyl)-1-(1-ethoxyethoxy)benzene
Conditions | Yield |
---|---|
With copper(l) iodide; triethylamine; triphenylphosphine; palladium dichloride In acetonitrile at 20℃; Sonogashira coupling; Inert atmosphere; | 100% |
With copper(l) iodide; triethylamine; triphenylphosphine; palladium dichloride In acetonitrile Sonogashira coupling; |
4-iodobenzo[b]thiophene-2-carboxamidine hydrochloride
2,2-dimethyl-3-butyne
methyl 4-iodobenzo[b]thiophene-2-carboxylate
methyl 4-(3,3-dimethylbut-1-ynyl)benzo[b]thiophene-2-carboxylate
Conditions | Yield |
---|---|
With CuI; bis(triphenylphosphine)palladium(II)-chloride In triethylamine | 100% |
2,2-dimethyl-3-butyne
[(η(5)-C5Me4Ph)2Ti(η(2)-bis(trimethylsilyl)ethyne)]
[(η(5)-C5Me4Ph)2Ti(η(1)-(E)-CH=CHCMe3)(η(1)-CCCMe3)]
Conditions | Yield |
---|---|
In hexane 60°C (in dark, 4 h), evapn. (vac.); hexane addn., crystn. (-18°C, overnight); | 100% |
2,2-dimethyl-3-butyne
[(η(5)-C5Me4(benzyl))2Ti(η(2)-bis(trimethylsilyl)ethyne)]
[(η(5)-C5Me4(benzyl))2Ti(η(1)-(E)-CH=CHCMe3)(η(1)-CCCMe3)]
Conditions | Yield |
---|---|
In hexane 60°C (in dark, 7 h), evapn. (vac.); hexane addn., crystn. (-18°C, overnight); | 100% |
Conditions | Yield |
---|---|
In dichloromethane Ar-atmosphere; stirring (40°C, 20 h); evapn., detd. by (1)H and (31)P NMR spectroscopy; | 100% |
Conditions | Yield |
---|---|
With n-BuLi In tetrahydrofuran; hexane byproducts: LiCl; Ar atm.; cooling (-78°C), heating (-10°C), stirring (0°C, 2 h); evapn. (vac., 0°C), extraction (n-hexane), filtn., evapn. (dryness); elem. anal.; | 100% |
2,2-dimethyl-3-butyne
Conditions | Yield |
---|---|
In further solvent(s) byproducts: C2H4; C6D5Cl, 23°C; | 100% |
Conditions | Yield |
---|---|
With n-BuLi In tetrahydrofuran; hexane byproducts: LiBr; Ar atm.; cooling (-78°C), warming (0°C), stirring (6 h); evapn. (vac., 0°C), extraction (PhMe), filtn., concn.; elem. anal.; | 100% |
1-(benzyloxy)-4-bromo-2-iodobenzene
2,2-dimethyl-3-butyne
1-benzyloxy-4-bromo-2-(3,3-dimethyl-1-butynyl)benzene
Conditions | Yield |
---|---|
With copper(l) iodide; trans-bis(triphenylphosphine)palladium dichloride; triethylamine In tetrahydrofuran at 20℃; for 10h; | 100% |
2,2-dimethyl-3-butyne
(C12H10B2)(S(CH3)2)2
(C6H4)2B2(CHCHC(CH3)3)2
Conditions | Yield |
---|---|
In benzene react. with 5 equiv. of tBuCCH in C6H6 at room temp.; Me2S from intermediate removed under reduced pressure; NMR; | 100% |
2,2-dimethyl-3-butyne
isovaleraldehyde
(±)-2,7,7-trimethyloct-5-yn-4-ol
Conditions | Yield |
---|---|
Stage #1: 3,3-Dimethylbut-1-yne With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: isovaleraldehyde In tetrahydrofuran at -78 - 20℃; for 1.5h; Inert atmosphere; | 100% |
Stage #1: 3,3-Dimethylbut-1-yne With n-butyllithium In tetrahydrofuran at -78 - 0℃; for 0.583333h; Inert atmosphere; Stage #2: isovaleraldehyde In tetrahydrofuran at -78 - 0℃; Inert atmosphere; |
2,2-dimethyl-3-butyne
tin(IV) chloride
1-trichlorostannyl-2-chloro-2-tert-butyl-ethene
Conditions | Yield |
---|---|
In dichloromethane N2; DCM soln. of ligand and SnCl4 (1:1 molar ratio) stirred at room temp. for 24 h; evapd. (vac., room temp.), NMR; | 100% |
In chloroform-d1 N2; 1:1 mixt. at 25°C; NMR; |
2,2-dimethyl-3-butyne
1-benzyl-2-bromo-1H-indole-3-carboxyaldehyde
1-benzyl-2-(3,3-dimethyl-1-butynyl)-1H-indole-3-carbaldehyde
Conditions | Yield |
---|---|
With copper(l) iodide; trans-bis(triphenylphosphine)palladium dichloride; triethylamine In tetrahydrofuran at 40℃; Sonogashira reaction; Inert atmosphere; | 100% |
2,2-dimethyl-3-butyne
1-methoxy-4-[1-(2-propynyloxy)-3-(phenylsulfanyl)-2-propyn-1-yl]benzene
(3E,4Z)-1-methoxy-4-[4-(4,4-dimethyl-2-pentynlidene)-3-(phenylsulfanylmethylene)tetrahydrofuran-2-yl]benzene
Conditions | Yield |
---|---|
With copper(I) trifluoromethanesulfonate toluene adduct (1/1); tributyl-amine In toluene at 20℃; for 0.333333h; stereoselective reaction; | 100% |
2,2-dimethyl-3-butyne
3-(4-methoxyphenyl)propional
(±)-1-(4-methoxyphenyl)-6,6-dimethylhept-4-yn-3-ol
Conditions | Yield |
---|---|
Stage #1: 3,3-Dimethylbut-1-yne With n-butyllithium In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere; Stage #2: 3-(4-methoxyphenyl)propional In tetrahydrofuran at -78 - 20℃; for 1.5h; Inert atmosphere; | 100% |
2,2-dimethyl-3-butyne
2-iodo-2',4',6'-triisopropylbenzophenone
2-(3,3-dimethylbut-1-ynyl)-2',4',6'-triisopropylbenzophenone
Conditions | Yield |
---|---|
With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine In tetrahydrofuran for 12h; Sonogashira Cross-Coupling; Reflux; Inert atmosphere; | 100% |
2,2-dimethyl-3-butyne
(2-iodophenyl)(4-methoxyphenyl)methanone
2-(3,3-dimethylbut-1-ynyl)-4'-methoxybenzophenone
Conditions | Yield |
---|---|
With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine In tetrahydrofuran at 90℃; for 16h; Inert atmosphere; | 100% |
With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine In tetrahydrofuran at 80℃; for 16h; Sonogashira Cross-Coupling; Inert atmosphere; | 93% |
With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; diisopropylamine In tetrahydrofuran at 80℃; for 16h; Inert atmosphere; | 93% |
2,2-dimethyl-3-butyne
N-methoxy-N,2,2-trimethylhex-5-enamide
2,2,6,6-tetramethyldec-9-en-3-yn-5-one
Conditions | Yield |
---|---|
Stage #1: 3,3-Dimethylbut-1-yne With n-butyllithium In tetrahydrofuran; hexane at -78 - 25℃; for 0.5h; Stage #2: N-methoxy-N,2,2-trimethylhex-5-enamide In tetrahydrofuran; hexane at -78 - 25℃; for 2h; | 100% |
Conditions | Yield |
---|---|
With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); triethylamine In tetrahydrofuran for 22.5h; Inert atmosphere; Reflux; | 100% |
With copper(l) iodide; tetrakis(triphenylphosphine) palladium(0); triethylamine In tetrahydrofuran for 22.5h; Inert atmosphere; Reflux; | 100% |
The 3,3-Dimethy-1-butyne, with the CAS registry number 917-92-0, is also known as tert-Butylacetylene. It belongs to the product categories of Pharmaceutical Intermediates; Acetylenes; Acetylenic Hydrocarbons. Its EINECS registry number is 213-035-3. This chemical's molecular formula is C6H10 and molecular weight is 82.1436. Its IUPAC name is called 3,3-dimethylbut-1-yne. 3,3-Dimethyl-1-butyne is colourless liquid which can be used as drugs intermediates for terbinafine and also can be used in organic synthesis.
Physical properties about 3,3-Dimethyl-1-butyne are: (1)ACD/LogP: 2.444; (2)ACD/LogD (pH 5.5): 2.44; (3)ACD/LogD (pH 7.4): 2.44; (4)ACD/BCF (pH 5.5): 42.40; (5)ACD/BCF (pH 7.4): 42.40; (6)ACD/KOC (pH 5.5): 508.70; (7)ACD/KOC (pH 7.4):508.70; (8)Index of Refraction: 1.411; (9)Molar Refractivity: 27.64 cm3; (10)Molar Volume: 111.389 cm3; (11)Polarizability: 10.957 10-24cm3; (12)Surface Tension: 23.3850002288818 dyne/cm; (13)Density: 0.737 g/cm3; (14)Flash Point: -41.238 °C; (15)Enthalpy of Vaporization: 27.075 kJ/mol; (16)Boiling Point: 37.699 °C at 760 mmHg; (17)Vapour Pressure: 480.921997070313 mmHg at 25°C
Preparation of 3,3-Dimethyl-1-butyne: 3-Dimethyl-1-butyne can be prepared by 1,1-dichloro-3,3-dimethyl-butane. This reaction will need reagent sodium amide and mineral oil. The reaction temperature is 90 - 95 °C.
Uses of 3,3-Dimethyl-1-butyne: 3-Dimethy-1-butyne can be used to produce 2,2,7,7-tetramethyl-octa-3,5-diyne at temperature of 55 - 65 °C. This reaction will need reagent CuCl, NH4Cl and diluted HCl.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C)C#C
(2)InChI: InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3
(3)InChIKey: PPWNCLVNXGCGAF-UHFFFAOYSA-N
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