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Sigma-Aldrich

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

98%

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

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

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1 of 4

This Item
112046244430257931
3-Hexyn-1-ol 98%

Sigma-Aldrich

244430

3-Hexyn-1-ol

3-Methyl-1-butene 95%

Sigma-Aldrich

257931

3-Methyl-1-butene

form

liquid

form

-

form

liquid

form

-

refractive index

n20/D 1.434 (lit.)

refractive index

n20/D 1.426 (lit.)

refractive index

n20/D 1.454 (lit.)

refractive index

-

bp

150-151 °C (lit.)

bp

113-115 °C (lit.)

bp

63-64 °C/12 mmHg (lit.)

bp

20 °C (lit.)

density

0.859 g/mL at 25 °C (lit.)

density

0.857 g/mL at 25 °C (lit.)

density

0.898 g/mL at 25 °C (lit.)

density

0.627 g/mL at 25 °C (lit.)

Quality Level

200

Quality Level

200

Quality Level

100

Quality Level

100

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.

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

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A New approach for the generation and reaction of organotin hydrides: the development of reactions catalytic in tin.
Terstiege I and Maleczka R E
The Journal of Organic Chemistry, 64(2), 342-343 (1999)
Neutral ionic liquid [BMIm] BF4 promoted highly selective esterification of tertiary alcohols by acetic anhydride.
Duan Z, et al.
J. Mol. Catal. A: Chem., 246(1-2), 70-75 (2006)
The hydroxyl radical reaction rate constant and products of 3, 5-dimethyl-1-hexyn-3-ol.
Wells JR.
International Journal of Chemical Kinetics, 36(10), 534-544 (2004)
Efficient Ruthenium?Catalysed Synthesis of 3?Hydroxy?1?propen?1?yl Benzoates: En Route to an Improved Isomerization of 2?Propyn?1?ols into α, β?Unsaturated Aldehydes.
Picquet M, et al.
European Journal of Organic Chemistry, 2000(13), 2361-2366 (2000)
Yanlong Gu et al.
The Journal of organic chemistry, 69(2), 391-394 (2004-01-17)
Reactions of propargylic alcohols with CO(2) in a [BMIm][PhSO(3)]/CuCl catalytic system to produce the corresponding alpha-methylene cyclic carbonates were conducted with high yields. Mild reaction conditions, enhanced rates, improved yields, and recyclable ionic liquid catalyst systems are the remarkable features

Articles

Alkynes contain a highly versatile functional group that may be utilized for numerous reactions such as electrophilic additions of hydrogen, halogens, hydrogen halides, or water; metathesis; hydroboration; oxidative cleavage; C–C coupling; and cycloadditions

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