2,2,7,7-tetramethyl-4,5-dimethylidene-3,6-dioxa-2,7-disilaoctane

• ChemBase ID: 148730
• Molecular Formular: C10H22O2Si2
• Molecular Mass: 230.45148
• Monoisotopic Mass: 230.11583301
• SMILES: C[Si](C)(C)OC(=C)C(=C)O[Si](C)(C)C
• Canonical SMILES: C=C(C(=C)O[Si](C)(C)C)O[Si](C)(C)C
• InChI: InChI=1S/C10H22O2Si2/c1-9(11-13(3,4)5)10(2)12-14(6,7)8/h1-2H2,3-8H3
• InChIKey: BEIXTGGJVNHLEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,7,7-tetramethyl-4,5-dimethylidene-3,6-dioxa-2,7-disilaoctane
• IUPAC Traditional name: 2,2,7,7-tetramethyl-4,5-dimethylidene-3,6-dioxa-2,7-disilaoctane
• Synonyms: 2,3-Bis(trimethylsiloxy)-1,3-butadiene; 2,3-双(三甲基硅氧基)-1,3-丁二烯

Database IDs

• CAS Number: 31411-71-9
• MDL Number: MFCD00010713
• Beilstein Number: 1939757
• PubChem SID: 162242905; 24857733
• PubChem CID: 4549866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.588
• LogD (pH = 7.4): 2.588
• Log P: 2.588
• Molar Refractivity: 56.3308 cm^3
• Polarizability: 25.913261 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/10 mmHg(lit.)
• Flash Point: 24 °C; 75.2 °F
• Density: 0.878 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434; n20/D 1.434(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• 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, Faceshields, 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: ≥97.0% (GC); 95%
• Grade: purum
• Linear Formula: (H2C=C[OSi(CH3)3])2

DETAILS

Sigma Aldrich - 294748

Packaging
1, 5 g in ampule

Sigma Aldrich - 15227

Other Notes
Moderately reactive diene for Diels-Alder CA1,2,3