| Identification | More | [Name]
3,3-Dimethyl-1-butyne | [CAS]
917-92-0 | [Synonyms]
1,2-DIMETHYL-1,4-CYCLOHEXADIENE
1-BUTYNE, 3,3-DIMETHYL-
3,3-DIMETHYL-1-BUTYNE
3,3-DIMETHYLBUTYNE-1
T-BUTYL ACETYLENE
TERT-BUTYLACETYLENE
(CH3)3CCequivCH
3,3,3-Trimethylpropyne
3,3-dimethyl-but-1-yne
3,3-Dimethylbutyne
3,3-DIMETHYL-1-BUTYNE(INTERMEDIATE OF TERBINAFINE)
1-Butyne, 3,3-dimethyl-(6CI, 8CI, 9CI)
3,3-DIMETHYL-1-BUTYNE(TERT-BUTYLACETYLENE)
3.3-DIMETHYL-1-BUTYNE 97+%
TERT-BUTYLETHYNE
Neohexyne
1-(tert-Butyl)ethyne | [EINECS(EC#)]
213-035-3 | [Molecular Formula]
C6H10 | [MDL Number]
MFCD00049181 | [Molecular Weight]
82.14 | [MOL File]
917-92-0.mol |
| Chemical Properties | Back Directory | [Appearance]
colourless liquid | [Melting point ]
-78 °C (lit.) | [Boiling point ]
37-38 °C (lit.) | [density ]
0.667 g/mL at 25 °C(lit.)
| [vapor pressure ]
7.88 psi ( 20 °C)
| [refractive index ]
n20/D 1.374(lit.)
| [Fp ]
<−30 °F
| [storage temp. ]
2-8°C
| [solubility ]
Chloroform (Slightly), Methanol (Slightly) | [form ]
Liquid | [color ]
Clear colorless | [PH]
7.51 at 24.8℃ and 10g/L | [Stability:]
Stable, but highly flammable. Readily forms explosive mixtures with air. Note low flash point. | [Water Solubility ]
Miscible with chloroform, benzene and toluene. Immiscible with water. | [BRN ]
1697100 | [InChI]
1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3 | [InChIKey]
PPWNCLVNXGCGAF-UHFFFAOYSA-N | [SMILES]
CC(C)(C)C#C | [CAS DataBase Reference]
917-92-0(CAS DataBase Reference) | [NIST Chemistry Reference]
1-Butyne, 3,3-dimethyl-(917-92-0) |
| Safety Data | Back Directory | [Hazard Codes ]
F+,Xi | [Risk Statements ]
R12:Extremely Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S3:Keep in a cool place .
S16:Keep away from sources of ignition-No smoking .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S33:Take precautionary measures against static discharges .
S7/9:Keep container tightly closed and in a well-ventilated place . | [RIDADR ]
UN 3295 3/PG 2
| [WGK Germany ]
3
| [HazardClass ]
3 | [PackingGroup ]
I | [HS Code ]
29012990 | [Storage Class]
3 - Flammable liquids | [Hazard Classifications]
Aquatic Chronic 3
Flam. Liq. 2 |
| Hazard Information | Back Directory | [Description]
3,3-Dimethyl-1-butyne is a colourless liquid that is soluble in most organic solvents and readily reacts with air. It is a reactive intermediate that can be synthesised from cyclopentene oxide. This molecule possesses an acidic hydrogen atom on the methyl group and a nucleophilic hydrogen atom on the butyl group. The reaction mechanism is believed to involve a nucleophilic attack by the nucleophile on the acidic hydrogen atom, thereby initiating a substitution reaction. The activation energy is relatively low due to the non-polar solvent and polar reactants involved in this process. | [Chemical Properties]
colourless liquid | [Uses]
3,3-Dimethyl-1-butyne is used as an active pharmaceutical intermediate for terbinafine. It is also used in the preparation of 2,2,7,7-tetramethyl-octa-3,5-diyne. Further, it is used in the synthesis of erythro and threo isomers of B-(3,3-dimethyl-1,2-dideuterio-1-butyl)-9-BBN by hydroboration-deuteronolysis-hydroboration sequence. | [Synthesis Reference(s)]
Tetrahedron Letters, 25, p. 2089, 1984 DOI: 10.1016/S0040-4039(01)81168-0 | [Hazard]
3,3-Dimethyl-1-butyne may cause skin, eye and respiratory irritation; is corrosive to skin and is harmful if ingested (may cause lung damage if inhaled). |
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