1,4-ditrimethylsilyl but-2-ynedioate

• ChemBase ID: 135424
• Molecular Formular: C10H18O4Si2
• Molecular Mass: 258.41852
• Monoisotopic Mass: 258.07436212
• SMILES: C[Si](C)(C)OC(=O)C#CC(=O)O[Si](C)(C)C
• Canonical SMILES: O=C(O[Si](C)(C)C)C#CC(=O)O[Si](C)(C)C
• InChI: InChI=1S/C10H18O4Si2/c1-15(2,3)13-9(11)7-8-10(12)14-16(4,5)6/h1-6H3
• InChIKey: RYHMNBZWRLSKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-ditrimethylsilyl but-2-ynedioate
• IUPAC Traditional name: 1,4-ditrimethylsilyl but-2-ynedioate
• Synonyms: Bis(trimethylsilyl) 2-butynedioate; Bis(trimethylsilyl) acetylenedicarboxylate; 双(三甲基甲硅烷基)-2-丁炔二酸酯; 双(三甲基甲硅烷基)乙炔二羧酸酯

Database IDs

• CAS Number: 76734-92-4
• MDL Number: MFCD00009841
• Beilstein Number: 4680184
• PubChem SID: 162229698; 24845136
• PubChem CID: 590273

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4406
• LogD (pH = 7.4): 4.4406
• Log P: 4.4406
• Molar Refractivity: 55.8274 cm^3
• Polarizability: 25.527208 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94 °C/0.005 mmHg(lit.)
• Flash Point: 136.4 °F; 58 °C
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.439; n20/D 1.439(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; 97%
• Empirical Formula (Hill Notation): C10H18O4Si2

DETAILS

Sigma Aldrich - 01095

Application
Versatile synthetic intermediate with several advantages (e.g. mild cleavage of the TMS-group)