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278394

Sigma-Aldrich

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

98%

Linear Formula:
(CH3)2CHCH2C(CH3)(OH)C≡CH
CAS Number:
Molecular Weight:
126.20
EC Number:
MDL number:
PubChem Substance ID:
NACRES:
NA.22

Quality Level

vapor density

4.34 (vs air)

vapor pressure

4.5 mmHg ( 20 °C)

assay

98%

form

liquid

refractive index

n20/D 1.434 (lit.)

bp

150-151 °C (lit.)

density

0.859 g/mL at 25 °C (lit.)

SMILES string

CC(C)CC(C)(O)C#C

InChI

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

InChI key

NECRQCBKTGZNMH-UHFFFAOYSA-N

Related Categories

General description

Bimolecular rate constant for the reaction of the hydroxyl radical (OH) with 3,5-dimethyl-1-hexyn-3-ol has been been measured using the relative rate technique. Reaction of CO2 with 3,5-dimethyl-1-hexyn-3-ol catalyzed by CuCl in different ionic liquids and solvents has been investigated.

Application

3,5-Dimethyl-1-hexyn-3-ol may be used to synthesize:
  • 3,5-Dimethyl-1-phenyl-1-hexen-3-ol via one-pot palladium-mediated hydrostannylation/Stille cross-coupling.
  • 3,5-dimethyl-1-hexyn-3-acetate via esterification with acetic anhydride in a neutral ionic liquid (1-butyl-3-methylimidazolium tetrafluoroborate).
  • 3,5-Dimethyl-3-hydroxy-1-hexen-1-yl benzoate via anti-Markovnikov addition of benzoic acid.

Packaging

100, 500 mL in glass bottle

Pictograms

FlameSkull and crossbones

Signal Word

Danger

Hazard Classifications

Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Eye Irrit. 2 - Flam. Liq. 3

Storage Class Code

3 - Flammable liquids

WGK

WGK 3

Flash Point(F)

111.2 °F - closed cup

Flash Point(C)

44 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificate of Analysis

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Certificate of Origin

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