methyl 3-(trimethylsilyl)pent-4-enoate

• ChemBase ID: 150242
• Molecular Formular: C9H18O2Si
• Molecular Mass: 186.32352
• Monoisotopic Mass: 186.10760635
• SMILES: COC(=O)CC(C=C)[Si](C)(C)C
• Canonical SMILES: C=CC([Si](C)(C)C)CC(=O)OC
• InChI: InChI=1S/C9H18O2Si/c1-6-8(12(3,4)5)7-9(10)11-2/h6,8H,1,7H2,2-5H3
• InChIKey: DJXDHDYQDMVTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(trimethylsilyl)pent-4-enoate
• IUPAC Traditional name: methyl 3-(trimethylsilyl)pent-4-enoate
• Synonyms: Methyl 3-(trimethylsilyl)-4-pentenoate; 3-(三甲基硅基)-4-戊烯酸甲酯

Database IDs

• CAS Number: 185411-12-5
• MDL Number: MFCD01863734
• PubChem SID: 162244403; 24873849
• PubChem CID: 3385579

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.623
• LogD (pH = 7.4): 2.623
• Log P: 2.623
• Molar Refractivity: 46.6808 cm^3
• Polarizability: 20.761698 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54 °C/5.5 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.899 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: H2C=CHCH[Si(CH3)3]CH2CO2CH3

DETAILS

Sigma Aldrich - 515868

Packaging
5 mL in glass bottle