tert-butyldimethyl(prop-2-yn-1-yloxy)silane

• ChemBase ID: 147205
• Molecular Formular: C9H18OSi
• Molecular Mass: 170.32412
• Monoisotopic Mass: 170.11269173
• SMILES: CC(C)(C)[Si](C)(C)OCC#C
• Canonical SMILES: C#CCO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C9H18OSi/c1-7-8-10-11(5,6)9(2,3)4/h1H,8H2,2-6H3
• InChIKey: ZYDKYFIXEYSNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldimethyl(prop-2-yn-1-yloxy)silane
• IUPAC Traditional name: tert-butyldimethyl(prop-2-yn-1-yloxy)silane
• Synonyms: tert-Butyldimethyl(2-propynyloxy)silane; 叔丁基二甲基(2-丙炔氧基)硅烷

Database IDs

• CAS Number: 76782-82-6
• MDL Number: MFCD01863574
• PubChem SID: 162241396; 24872978
• PubChem CID: 3445622

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.572
• LogD (pH = 7.4): 2.572
• Log P: 2.572
• Molar Refractivity: 45.6896 cm^3
• Polarizability: 19.833769 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40 °C/8 mmHg(lit.)
• Density: 0.84 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.429(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• 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

Product Information

• Purity: 97%
• Linear Formula: (CH3)3CSi(CH3)2OCH2C≡CH

DETAILS

Sigma Aldrich - 495492

Packaging
5, 25 mL in glass bottle