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5-Hexyn-1-ol

5-Hexyn-1-ol structure

CAS No:
928-90-5
Formula:
C6H10O
Chemical Name:
5-Hexyn-1-ol
Synonyms:
5-Hexyn-1-ol;1-Hydroxy-5-hexyne;6-Hydroxy-1-hexyne;5-Hexynyl alcohol;5-Hexynol;1-Hexyn-6-ol
Categories:
Chemical Reagents > Organic Reagents

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Description

Clear pale yellow liquid

5-Hexyn-1-ol Basic Attributes

Molecular Weight：

98.145

Exact Mass：

98.14

EC Number：

618-884-7

DSSTox ID：

DTXSID70239148

HScode：

2905290000

Characteristics

PSA：

20.2

XLogP3：

0.8

Appearance：

Clear pale yellow liquid

Density：

0.902 g/cm³ @ Temp: 20 °C

Melting Point：

172 °C

Boiling Point：

75 °C @ Press: 16 Torr

Flash Point：

70.0±0.0 °C

Refractive Index：

1.449

Water Solubility：

Slightly miscible with water.

Storage Conditions：

Refrigerator

Safety Information

Packing level：

III

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S36

Marks：

Xi: Irritant;

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5-Hexyn-1-ol Use and Manufacturing

To about 100 mL of liquid ammonia stirred at -40 °C, a small amount of iron(III) nitrate nonahydrate were added. Then, sodium (85.3 g, 3.72 mol) was added by small portions. After confirmation of sodium amide formation by changing color from deep blue to gray, 5 was added dropwise for 1 h and the mixture was further stirred for 3 h. After removing the cool bath, nitrogen was flowed to promote evaporation of ammonia, and water was added dropwise at ambient temperature. The mixture was extracted with diethyl ether and the combined organic layer was dried over anhydrous magnesium sulfate. After filtration, solvent in the filtrate was removed under reduced pressure, and vacuum distillation of the residue gave 53.8 g (67 percent) of 6 as colorless oilGeneral procedure: To a Reacti-vial (Thermo Scientific) containing the 4-methoxybenzyl protected alcohol (1mmol) were added sodium nitrite (3–10 molpercent), glacial acetic acid (1mL) and 2, 3-dichloro-5, 6-dicyano-1, 4-benzoquinone (DDQ) (1.5–5 molpercent). The resulting mixture was stirred at room temperature under an atmosphere of oxygen for 18 h. The solution was then evaporated under reduced pressure and the residue purified by flash chromatography.

Computed Properties

Molecular Weight:98.14
XLogP3:0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:3
Exact Mass:98.073164938
Monoisotopic Mass:98.073164938
Topological Polar Surface Area:20.2
Heavy Atom Count:7
Complexity:67.5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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5-HEXYN-1-OL.

CAS No.: 928-90-5

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