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MilliporeSigma

278394

Sigma-Aldrich

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

98%

Synonym(s):

3,5-Dimethyl-1-hexyne-3-ol, 3,5-Dimethylhexyn-3-ol

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About This Item

Linear Formula:
(CH3)2CHCH2C(CH3)(OH)C≡CH
CAS Number:
107-54-0
Molecular Weight:
126.20
EC Number:
203-500-9
MDL number:
MFCD00008941
UNSPSC Code:
12352100
PubChem Substance ID:
24856811
NACRES:
NA.22

Key Documents

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vapor density

4.34 (vs air)

Quality Level

200

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.)

functional group

hydroxyl

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
244430112046257931
3,5-Dimethyl-1-hexyn-3-ol 98%

Sigma-Aldrich

278394

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

3-Hexyn-1-ol 98%

Sigma-Aldrich

244430

3-Hexyn-1-ol

2-Methyl-2-propen-1-ol 98%

Sigma-Aldrich

112046

2-Methyl-2-propen-1-ol

3-Methyl-1-butene 95%

Sigma-Aldrich

257931

3-Methyl-1-butene

assay

98%

assay

98%

assay

98%

assay

95%

Quality Level

200

Quality Level

100

Quality Level

200

Quality Level

100

refractive index

n20/D 1.434 (lit.)

refractive index

n20/D 1.454 (lit.)

refractive index

n20/D 1.426 (lit.)

refractive index

-

density

0.859 g/mL at 25 °C (lit.)

density

0.898 g/mL at 25 °C (lit.)

density

0.857 g/mL at 25 °C (lit.)

density

0.627 g/mL at 25 °C (lit.)

form

liquid

form

liquid

form

-

form

-

bp

150-151 °C (lit.)

bp

63-64 °C/12 mmHg (lit.)

bp

113-115 °C (lit.)

bp

20 °C (lit.)

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[1]. Reaction of CO2 with 3,5-dimethyl-1-hexyn-3-ol catalyzed by CuCl in different ionic liquids and solvents has been investigated[2].

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]
  • 3,5-dimethyl-1-hexyn-3-acetate via esterification with acetic anhydride in a neutral ionic liquid (1-butyl-3-methylimidazolium tetrafluoroborate).[4]
  • 3,5-Dimethyl-3-hydroxy-1-hexen-1-yl benzoate via anti-Markovnikov addition of benzoic acid.[5]

pictograms

FlameSkull and crossbones
GHS02,GHS06

signalword

Danger

Hazard Classifications

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

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

111.2 °F - closed cup

flash_point_c

44 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
MKCS0809
MKCQ8218
MKCQ3190
MKCL0896
MKCK0603

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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)
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)
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)
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)
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

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Functionalized Alkynes

Alkynes' versatility enables reactions like addition, metathesis, hydroboration, cleavage, coupling, and cycloadditions in synthetic chemistry.

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