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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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¥3,200
500 ML
¥9,600

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Estimated to ship onMarch 29, 2025

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100 ML
¥3,200
500 ML
¥9,600

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
form:
liquid
Assay:
98%

¥3,200

List Price¥4,140Save 23%

Estimated to ship onMarch 29, 2025

Request a Bulk Order

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

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

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

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

FSL

Group 4: Flammable liquids
Type 2 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

278394-BULK:
278394-100ML:
278394-500ML:
278394-VAR:

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Certificates of Analysis (COA)

Lot/Batch Number
MKCS0809
MKCQ8218
MKCQ3190
MKCL0896
MKCK0603

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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)
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)
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)
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

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