(cyclohexa-1,5-dien-1-yloxy)trimethylsilane

• ChemBase ID: 139951
• Molecular Formular: C9H16OSi
• Molecular Mass: 168.30824
• Monoisotopic Mass: 168.09704166
• SMILES: C[Si](C)(C)OC1=CCCC=C1
• Canonical SMILES: C[Si](OC1=CCCC=C1)(C)C
• InChI: InChI=1S/C9H16OSi/c1-11(2,3)10-9-7-5-4-6-8-9/h5,7-8H,4,6H2,1-3H3
• InChIKey: WPIRVUXAMPRMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohexa-1,5-dien-1-yloxy)trimethylsilane
• IUPAC Traditional name: (cyclohexa-1,5-dien-1-yloxy)trimethylsilane
• Synonyms: 2-(Trimethylsiloxy)-1,3-cyclohexadiene; 2-(三甲基硅氧基)-1,3-环己二烯

Database IDs

• CAS Number: 54781-19-0
• MDL Number: MFCD00274202
• Beilstein Number: 2079140
• PubChem SID: 24889730; 24866492; 162234197
• PubChem CID: 4095656

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3219
• LogD (pH = 7.4): 2.3219
• Log P: 2.3219
• Molar Refractivity: 47.8574 cm^3
• Polarizability: 19.72417 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C/7 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 0.899 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462; n20/D 1.462(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: ≥95% (GC); 95%
• Grade: technical
• Empirical Formula (Hill Notation): C9H16OSi

DETAILS

Sigma Aldrich - 423424

Packaging
5, 25 mL in glass bottle