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6-Heptyn-1-ol

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Name

6-Heptyn-1-ol

EINECS N/A
CAS No. 63478-76-2 Density 0.894 g/cm3
PSA 20.23000 LogP 1.17230
Solubility Soluble in chloroform, dichloromethane and methanol. Slightly soluble in water. Melting Point -20.62°C (estimate)
Formula C7H12O Boiling Point 174.3 °C at 760 mmHg
Molecular Weight 112.172 Flash Point 92.8 °C
Transport Information N/A Appearance N/A
Safety 16 Risk Codes 10
Molecular Structure Molecular Structure of 63478-76-2 (6-Heptyn-1-ol) Hazard Symbols N/A
Synonyms

7-Hydroxyhept-1-yne;Hept-6-yn-1-ol;SBB069606;

Article Data 69

6-Heptyn-1-ol Synthetic route

14916-79-1

3-heptyn-1-ol

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With sodium hydride; Trimethylenediamine at 20℃; for 0.666667h; Isomerization;100%
With potassium tert-butylate; sodium hydride; Trimethylenediamine In mineral oil at 20 - 70℃; for 3h;99%
With potassium tert-butylate; lithium; Trimethylenediamine at 20℃; for 2h;97%
30964-00-2

hept-6-ynoic acid

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With lithium aluminium tetrahydride100%
Stage #1: hept-6-ynoic acid With lithium aluminium tetrahydride In diethyl ether at 0 - 20℃;
Stage #2: With hydrogenchloride In diethyl ether for 0.5h;
89%
With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 3h; Inert atmosphere;82%
1002-36-4

hep-2-yn-1-ol

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With potassium hydride; 1,2-diaminopropan In tetrahydrofuran; mineral oil at 20℃; for 24h; Inert atmosphere;99%
With potassium salt of 1,3-diaminopropane In tetrahydrofuran at 0℃; for 0.5h;97%
With potassium tert-butylate; lithium; Trimethylenediamine at 20℃; for 3h; Inert atmosphere;90%
37011-86-2

tetrahydro-2-(6-heptynyloxy)-2H-pyran

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With acid98%

7-(trimethylsilyl)hept-6-yn-1-ol

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With water; sodium hydroxide In methanol95%
56909-02-5

methyl hept-6-ynoate

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran for 1.5h; Heating;91%
With lithium aluminium tetrahydride In diethyl ether at 0℃; for 2h; Yield given;
With methanol; sodium tetrahydroborate In tetrahydrofuran for 3.25h; Reflux;2.15 g
1360871-35-7

7-(trimethylsilyl)hept-6-yn-1-yl acetate

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With water; potassium carbonate In methanol at 20℃; for 5h;82%
58944-42-6

hept-5-yn-1-ol

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With sodium amide; Trimethylenediamine In ammonia79%

7,7-dibromo-6-hepten-1-ol

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.333333h; Dehydrobromination;70%

3-oxocyclohept-1-en-1-yl trifluoromethanesulfonate

63478-76-2

1-hydroxy-6-heptyne

Conditions
ConditionsYield
With lithium triethylborohydride In tetrahydrofuran at -78 - 20℃;63%

6-Heptyn-1-ol Specification

The 6-Heptyn-1-ol with CAS registry number of 63478-76-2 is also known as 7-Hydroxyhept-1-yne. The IUPAC name is Hept-6-yn-1-ol. In addition, the formula is C7H12O and the molecular weight is 112.17. As this chemical is flammable, keep away from sources of ignition when using it.

Physical properties about 6-Heptyn-1-ol are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.12; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.16; (6)ACD/BCF (pH 7.4): 4.16; (7)ACD/KOC (pH 5.5): 96.59; (8)ACD/KOC (pH 7.4): 96.59; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.452; (13)Molar Refractivity: 33.84 cm3; (14)Molar Volume: 125.3 cm3; (15)Surface Tension: 35.6 dyne/cm; (16)Density: 0.894 g/cm3; (17)Flash Point: 92.8 °C; (18)Enthalpy of Vaporization: 47.81 kJ/mol; (19)Boiling Point: 174.3 °C at 760 mmHg; (20)Vapour Pressure: 0.378 mmHg at 25 °C.

Preparation of 6-Heptyn-1-ol: it is prepared by reaction of 2-hept-6-ynyloxy-tetrahydro-pyran. The reaction needs reagent acid and the yield is about 98%.

6-Heptyn-1-ol is prepared by reaction of 2-hept-6-ynyloxy-tetrahydro-pyran.

Uses of 6-Heptyn-1-ol: it is used to produce Preparation of 6-Heptyn-1-ol by reaction with 3,4-dihydro-2H-pyran. The reaction occurs with reagent PPTS and solvent CH2Cl2 at the temperature of 20 °C for 12 hours. The yield is about 95%.

6-Heptyn-1-ol is used to produce Preparation of 6-Heptyn-1-ol by reaction with 3,4-dihydro-2H-pyran.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C#CCCCCCO
2. InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h1,8H,3-7H2
3. InChIKey: BVRCLEXKQNWTDK-UHFFFAOYSA-N

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