3,5-Dimethyl-1-hexyn-3-ol

• CAS: 107-54-0
• Catalog Number: ACM107540
• Category: Main Products
• Molecular Weight: 126.20
• Molecular Formula: C8H14O
• Synonyms: 3,5-Dimethylhex-1-yn-3-ol
• Boiling Point: 150-151 °C
• Flash Point: 44 °C
• Density: 0.859 g/mL
• Appearance: Colorless to Faint Yellow Liquid
• Complexity: 129
• Defined Atom Stereocenter Count: 0
• Exact Mass: 126.1044
• Formal Charge: 0
• Heavy Atom Count: 9
• Hydrogen Bond Acceptor Count: 1
• Hydrogen Bond Donor Count: 1
• Isotope Atom Count: 0
• MDL Number: MFCD00008941
• Monoisotopic Mass: 126.1044
• Rotatable Bond Count: 3
• Topological Polar Surface Area: 20.2 Ų
• XLogP3-AA: 1.6

Case Study

3,5-Dimethyl-1-Hexyn-3-Ol Used in Atmospheric CO2 Conversion Reaction

Zhao, Yanfei, et al. Chemistry-An Asian Journal, 2016, 11(19), 2735-2740.

Several aprotic ionic liquids (ILs) based on azole anions were synthesized, which can activate CO2 in the atmosphere through the formation of carbamates to achieve efficient conversion of CO2 into various heterocyclic compounds. Among the tested ILs, [Bu4P][2-MIm] showed the best performance in the carboxylative cyclization of 3-ethyl-1-pentyn-3- ol with CO2, which was thus selected as the catalyst for the reaction of CO2 with various propargylic alcohols. For example, 3,5-dimethyl-1-hexyn-3-ol (R1=methyl, R2=isopropyl) and CO2 undergo carboxylative cyclization catalyzed by [Bu4P][2-MIm].
General Procedure for the Carboxylative Cyclization
· In a typical experiment, 3,5-dimethyl-1-hexyn-3-ol (5 mmol, 0.420 g) and [Bu4P][2-MIm] (0.25 mmol, 0.085 g) were loaded into a flask (10 mL) that was equipped with a magnetic stirrer bar.
· The air in the reactor was replaced with CO2 and the CO2 pressure was kept at 0.1 MPa by using a balloon. The reaction mixture was heated to reflux (353 K) and stirred for 24 h. Finally, the reaction mixture was cooled in ice water.
· Quantitative analysis was performed by using 1 H NMR spectroscopy, with DMF as an internal standard. The purified products were characterized by using NMR techniques.

3,5-Dimethyl-1-Hexyn-3-Ol Used in the Formulation of Self-Adhesive Liquid Silicone Rubber

Wu, Jia-Kai, et al. Materials, 2022, 15(3), 991.

An addition-cured liquid silicone rubber with self-adhesive capabilities (SA-LSR) was developed. Polydimethylsiloxane functionalized with epoxy, alkoxy and acrylate groups is used as adhesion promoter and 3,5-Dimethyl-1-hexyn-3-ol as additive in the synthetic formula of SA-LSR. The peel strength of the prepared SA-LSR and thermoplastic polyurethane (TPU) joint reached 7.63 N/mm, showing its application potential in the fields of smart wearable devices and medical beauty.
Preparation of SA-LSR samples
· First, polydimethylsiloxane (PDMS) modified with adhesion promoter epoxy, alkoxy, and acrylate groups was synthesized through the condensation reaction between silanol groups and alkoxy groups. The adhesion promoters prepared were designated AP-1, AP-2 and AP-3.
· PDMS-Vi and hydrophobic fumed silica were mixed together in an internal mixer for 2 hours and then heat treated at 423 K for 1 hour to create consistent silicone rubber blends.
· After cooling to room temperature, the resulting silicone rubber blends were combined with PHMS, platinum catalyst, 3,5-dimethyl-1-hexyn-3-ol, and AP-X in specific proportions using a planetary mixer.
· The silicone rubber was then degassed for 2 minutes under a vacuum of 266.6 Pa. The self-adhesive silicone rubbers prepared with the addition of three AP-X were designated as LSR-AP-1, LSR-AP-2, and LSR-AP-3.

Custom Q&A

What is the molecular formula of 3,5-Dimethyl-1-hexyn-3-ol?

The molecular formula is C8H14O.

What is the molecular weight of 3,5-Dimethyl-1-hexyn-3-ol?

The molecular weight is 126.20 g/mol.

What is the IUPAC name of 3,5-Dimethyl-1-hexyn-3-ol?

The IUPAC name is 3,5-dimethylhex-1-yn-3-ol.

What is the InChI of 3,5-Dimethyl-1-hexyn-3-ol?

The InChI is InChI=1S/C8H14O/c1-5-8(4,9)6-7(2)3/h1,7,9H,6H2,2-4H3.

What is the InChIKey of 3,5-Dimethyl-1-hexyn-3-ol?

The InChIKey is NECRQCBKTGZNMH-UHFFFAOYSA-N.

What is the canonical SMILES of 3,5-Dimethyl-1-hexyn-3-ol?

The canonical SMILES is CC(C)CC(C)(C#C)O.

What is the CAS number of 3,5-Dimethyl-1-hexyn-3-ol?

The CAS number is 107-54-0.

What is the ChEMBL ID of 3,5-Dimethyl-1-hexyn-3-ol?

The ChEMBL ID is CHEMBL3184632.

What is the XLogP3-AA value of 3,5-Dimethyl-1-hexyn-3-ol?

The XLogP3-AA value is 1.6.

What is the topological polar surface area of 3,5-Dimethyl-1-hexyn-3-ol?

The topological polar surface area is 20.2Ų.