3,3-dimethylbut-1-yne

• ChemBase ID: 64320
• Molecular Formular: C6H10
• Molecular Mass: 82.1436
• Monoisotopic Mass: 82.07825032
• SMILES: C(#C)C(C)(C)C
• Canonical SMILES: C#CC(C)(C)C
• InChI: InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3
• InChIKey: PPWNCLVNXGCGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbut-1-yne
• IUPAC Traditional name: 1-butyne, 3,3-dimethyl-
• Synonyms: tert-Butylacetylene; 3,3-Dimethylbut-1-yne; 3,3-Dimethyl-1-butyne; 3,3-Dimethylbutyne; 3,3-Dimethyl-1-butyne; 叔丁基乙炔; 3,3-二甲基-1-丁炔

Database IDs

• CAS Number: 917-92-0
• EC Number: 213-035-3
• MDL Number: MFCD00008852
• Beilstein Number: 1697100
• PubChem SID: 24864746; 162030059; 24854672
• PubChem CID: 13512

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.021912
• LogD (pH = 7.4): 2.021912
• Log P: 2.021912
• Molar Refractivity: 27.6915 cm^3
• Polarizability: 10.717774 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -78 °C(lit.); -78°C; -78°C°C
• Boiling Point: 37-38 °C(lit.); 37-38°C; 37-38°C°C
• Flash Point: <-34°C(-29°F); -13 °F; -25 °C; -25°C°C
• Density: 0.667; 0.667 g/mL at 25 °C(lit.); 0.671
• Refractive Index: 1.3740; 1.3745; n20/D 1.374; n20/D 1.374(lit.)
• Vapor Pressure: 7.88 psi ( 20 °C)

Safety Information

• Storage Warning: Extremely Flammable/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Flammable (F); Highly flammable (F+); X; Irritant (Xi)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-65; 12-36/37/38
• Safety Statements: 3/7-9-16-29-33-62; 3-7/9-16-26-33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H315-H319-H335; H225-H304
• GHS Precautionary statements: P210-P233-P273-P301+P330+P331-P315-P403+P235; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3295 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC); 97%; 98%
• Grade: technical
• Linear Formula: (CH3)3CC≡CH

DETAILS

Sigma Aldrich - 244392

Packaging
5, 25 g in ampule

REFERENCES

• 1-Alkynes react with Schwartz's reagent, (Bis(cyclopentadienyl)zirconium hydridochloride, L15164), to give vinyl zirconium complexes, which undergo conjugate addition to enones in the presence of a nickel catalyst: J. Am. Chem. Soc., 99, 8045 (1977):