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Name 3,3-Dimethyl-1-butyne
EINECS213-035-3
CAS No. 917-92-0
Density0.668 g/cm³
PSA0.00000
LogP1.66570
SolubilityMiscible with chloroform, benzene and toluene. Immiscible with water.
Melting Point-78 °C
FormulaC₆H₁₀
Boiling Point37.7 °C at 760 mmHg
Molecular Weight82.1454
Flash Point-34 °C
Transport InformationUN 3295 3/PG 2
Appearancecolourless liquid
Safety3-16-26-33-7/9
Risk Codes12-36/37/38
Molecular Structure
Hazard SymbolsF+, Xi
SynonymsF+, Xi
Article Data84

3,3-Dimethyl-1-butyne Synthetic route

: 594-84-3
2,2-dichloro-3,3-dimethylbutane

: 917-92-0
2,2-dimethyl-3-butyne

Conditions

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%

: 640-21-1
1,2-dibromo-3,3-dimethylbutane

: 917-92-0
2,2-dimethyl-3-butyne

Conditions

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;

: 640-21-1
1,2-dibromo-3,3-dimethylbutane

A: 917-92-0
2,2-dimethyl-3-butyne

B: 33693-77-5
2-Bromo-3,3-dimethyl-1-butene

C: 13352-80-2
1-bromo-3,3-dimethylbut-1-ene

Conditions

Conditions	Yield
With potassium hydroxide; Aliquat 336 In xylene Heating;	A 91% B n/a C n/a

: 931-48-6
2-cyclohexylacetylene

: 1610010-33-7
N-benzyl 4,4-dimethyl-pent-2-ynylamine

A: 917-92-0
2,2-dimethyl-3-butyne

B: N-benzyl-3-cyclohexylprop-2-yn-1-amine

Conditions

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%

: 74-86-2
acetylene

: 75-65-0
tert-butyl alcohol

: 917-92-0
2,2-dimethyl-3-butyne

Conditions

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%

: 17475-11-5
1-phenyl-4,4-dimethylpent-2-yn-1-one

: 917-92-0
2,2-dimethyl-3-butyne

Conditions

Conditions	Yield
With potassium hydroxide; water In 1,3,5-trimethyl-benzene distillation;	90%

: 32363-94-3
1,1-dichloro-3,3-dimethyl-1-butene

: 917-92-0
2,2-dimethyl-3-butyne

Conditions

Conditions	Yield
With methyllithium In tetrahydrofuran at -30 - 0℃; for 1h; Dehalogenation;	90%
	90%

: 16520-62-0
4-Phenyl-1-butyne

: 1610010-33-7
N-benzyl 4,4-dimethyl-pent-2-ynylamine

A: 917-92-0
2,2-dimethyl-3-butyne

B: N-benzyl-5-phenylpent-2-yn-1-amine

Conditions

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%

: 1610010-33-7
N-benzyl 4,4-dimethyl-pent-2-ynylamine

: 693-02-7
hex-1-yne

A: 917-92-0
2,2-dimethyl-3-butyne

B: 1379038-80-8
N-benzylhept-2-yn-1-amine

Conditions

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%

: 288390-74-9
3,3-dimethyl-1-(triphenylphosphanylidene)butan-2-one

: 917-92-0
2,2-dimethyl-3-butyne

Conditions

Conditions	Yield
at 750℃; under 0.01 Torr; for 3h;	82%
at 750℃; for 3h;	82%

3,3-Dimethyl-1-butyne Specification

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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Product Name

3,3-Dimethyl-1-butyne

3,3-Dimethyl-1-butyne Synthetic route

3,3-Dimethyl-1-butyne Specification

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