hex-1-yn-1-yltrimethylsilane

• ChemBase ID: 146261
• Molecular Formular: C9H18Si
• Molecular Mass: 154.32472
• Monoisotopic Mass: 154.11777711
• SMILES: CCCCC#C[Si](C)(C)C
• Canonical SMILES: CCCCC#C[Si](C)(C)C
• InChI: InChI=1S/C9H18Si/c1-5-6-7-8-9-10(2,3)4/h5-7H2,1-4H3
• InChIKey: SFCRJYVNDZSYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-1-yn-1-yltrimethylsilane
• IUPAC Traditional name: hex-1-yn-1-yltrimethylsilane
• Synonyms: 1-Trimethylsilyl-1-hexyne; 1-三甲基硅基-1-己炔

Database IDs

• CAS Number: 3844-94-8
• MDL Number: MFCD00075407
• Beilstein Number: 1421652
• PubChem SID: 162240460; 24861541
• PubChem CID: 586959

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0175
• LogD (pH = 7.4): 4.0175
• Log P: 4.0175
• Molar Refractivity: 42.9341 cm^3
• Polarizability: 19.165466 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65 °C/35 mmHg(lit.)
• Flash Point: 122 °F; 50 °C
• Density: 0.764 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.431; n20/D 1.431(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: 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

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Linear Formula: CH3(CH2)3C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 348007

Packaging
10 g in glass bottle

Sigma Aldrich - 92783

Other Notes
Versatile derivative of 1-hexyne; SnCl4 and ZnCl2 catalyzed coupling with acetals1; Reaction with allyl reagents to cyclopentanoids2,3