trimethyl[4-(trimethylsilyl)buta-1,3-diyn-1-yl]silane

• ChemBase ID: 147402
• Molecular Formular: C10H18Si2
• Molecular Mass: 194.42092
• Monoisotopic Mass: 194.09470364
• SMILES: C[Si](C)(C)C#CC#C[Si](C)(C)C
• Canonical SMILES: C[Si](C#CC#C[Si](C)(C)C)(C)C
• InChI: InChI=1S/C10H18Si2/c1-11(2,3)9-7-8-10-12(4,5)6/h1-6H3
• InChIKey: LBNVCJHJRYJVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[4-(trimethylsilyl)buta-1,3-diyn-1-yl]silane
• IUPAC Traditional name: trimethyl[4-(trimethylsilyl)buta-1,3-diyn-1-yl]silane
• Synonyms: BTMSBD; 1,4-Bis(trimethylsilyl)-1,3-butadiyne; 1,4-Bis(trimethylsilyl)butadiyne; 1,4-BIS(TRIMETHYLSILYL)-1,3-BUTADIYNE; 1,4-Bis(trimethylsilyl)-1,3-butadiyne; 1,4-双(三甲基甲硅烷基)-1,3-丁二炔; 1,4-双(三甲基甲硅烷基)丁二炔; 1,4-双(三甲基甲硅烷基)-1,3-丁二炔

Database IDs

• CAS Number: 4526-07-2; 4526/7/2
• EC Number: 000-000-0
• MDL Number: MFCD00009839
• Beilstein Number: 1758268
• PubChem SID: 162241590; 24849224; 24855983
• PubChem CID: 138279

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3606
• LogD (pH = 7.4): 4.3606
• Log P: 4.3606
• Molar Refractivity: 47.258 cm^3
• Polarizability: 22.82583 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C; 111-113 °C; 111-113 °C(lit.)
• Density: 0.752; 0.974 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.384(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325; UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 16-22-24/25; 33
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210; P210-P241-P280-P240-P370+P378A
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: (CH3)3SiC≡CC≡CSi(CH3)3

DETAILS

Sigma Aldrich - 263567

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 15234

Other Notes
BTMSBD is a stable derivative of the explosive butadiyne1,2,3,4