(3,3-dimethylbut-1-yn-1-yl)trimethylsilane

• ChemBase ID: 137693
• Molecular Formular: C9H18Si
• Molecular Mass: 154.32472
• Monoisotopic Mass: 154.11777711
• SMILES: CC(C)(C)C#C[Si](C)(C)C
• Canonical SMILES: CC(C#C[Si](C)(C)C)(C)C
• InChI: InChI=1S/C9H18Si/c1-9(2,3)7-8-10(4,5)6/h1-6H3
• InChIKey: GKWFJPNWRGGCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3-dimethylbut-1-yn-1-yl)trimethylsilane
• IUPAC Traditional name: (3,3-dimethylbut-1-yn-1-yl)trimethylsilane
• Synonyms: 1-(Trimethylsilyl)neohexyne; 3,3-Dimethyl-1-trimethylsilyl-1-butyne; 1-(三甲基甲硅烷基)新己炔; 1-三甲基甲硅烷基-3,3-二甲基-1-丁炔

Database IDs

• CAS Number: 14630-42-3
• MDL Number: MFCD00134215
• Beilstein Number: 2037940
• PubChem SID: 162231955
• PubChem CID: 139797

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9886
• LogD (pH = 7.4): 3.9886
• Log P: 3.9886
• Molar Refractivity: 42.7558 cm^3
• Polarizability: 19.165466 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 12 °C; 53.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H18Si