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Cas Database

Name	1-Octyne	EINECS	211-069-3
CAS No.	629-05-0	Density	0.763 g/cm³
PSA	0.00000	LogP	2.59000
Solubility	Miscible with alcohol, ether and other organic solvents. Immiscible with water.	Melting Point	-80 °C
Formula	C₈H₁₄	Boiling Point	126.027 °C at 760 mmHg
Molecular Weight	110.199	Flash Point	17.778 °C
Transport Information	UN 3295 3/PG 2	Appearance	clear colourless to yellow liquid
Safety	16-62-33-26	Risk Codes	11-65-36/37/38
Molecular Structure		Hazard Symbols	F,Xn,Xi
Synonyms	1-Octine(3CI);Hexylacetylene;n-Hexylacetylene;	Article Data	64

1-Octyne Synthetic route

: 196302-07-5
oct-1-yn-3-yl benzoate

A: 629-05-0
n-octyne

B: 65-85-0
benzoic acid

Conditions

Conditions	Yield
tris(2,2'-bipyridine)nickel(II) tetrafluoroborate In N,N-dimethyl-formamide Ambient temperature; electrolysis;	A 55% B 97%

: 152212-49-2, 152212-73-2
1,2-dibromooctane

: 629-05-0
n-octyne

Conditions

Conditions	Yield
With potassium hydroxide; tetraoctyl ammonium bromide In Petroleum ether at 90℃; for 6h;	95%
With 18-crown-6 ether; potassium tert-butylate In Petroleum ether at 60℃; for 2h; without <18>krone-6;	92%
With tetrabutylammomium bromide; potassium hydroxide In water at 150℃; for 10h;	90%

: 42843-49-2
(Z)-1-bromo-1-octene

: 629-05-0
n-octyne

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium tert-butylate In Petroleum ether at 25℃; for 2h;	92%

: 13249-60-0
2-bromo-1-octene

: 629-05-0
n-octyne

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium tert-butylate In Petroleum ether at 60℃; for 1h;	90%
With 1,2,4-Trimethylbenzene; sodium amide at 150℃;
With ammonia; sodium amide

: 51751-87-2
(E)-1-bromo-1-octene

: 629-05-0
n-octyne

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium tert-butylate In Petroleum ether at 60℃; for 2h;	90%

: 21948-46-9, 72778-28-0
1,2-dichlorooctane

: 629-05-0
n-octyne

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium tert-butylate In Petroleum ether at 80℃; for 8h;	84%

: 16967-02-5
1-phenyl-1-octyne

: 536-74-3
phenylacetylene

: 629-05-0
n-octyne

Conditions

Conditions	Yield
With potassium carbonate In ethanol at 80℃; for 8h; Sonogashira Cross-Coupling;	80%

: 73642-95-2
2,2-dichloro-octane

A: 2809-67-8
oct-2-yne

B: 629-05-0
n-octyne

C: 1072-19-1
octa-1,2-diene

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium tert-butylate In Petroleum ether at 80℃; for 12h; Title compound not separated from byproducts;	A 15% B 62% C 7%

: 139517-41-2
(E)-1,2-Bis(phenyltelluro)-1-octene

A: 629-05-0
n-octyne

B: 32294-60-3
diphenyl ditelluride

Conditions

Conditions	Yield
In chloroform-d1 at 40℃; for 6h; Irradiation; other ditelluroalkenes;	A 60% B n/a

: 81216-13-9
8-bromo-1-octyne

A: 39750-95-3
hexadeca-1,15-diyne

B: 629-05-0
n-octyne

Conditions

Conditions	Yield
With hydrogenchloride; sodium peroxide; magnesium 1.) 22 deg C, 30 min, diethyl ether; Yield given. Multistep reaction;	A 28% B n/a
With hydrogenchloride; sodium peroxide; magnesium 1.) 22 deg C, 30 min, diethyl ether; Yield given. Multistep reaction;

1-Octyne Chemical Properties

Empirical Formula: C₈H₁₄
Molecular Weight: 110.1968 g/mol
EINECS: 211-069-3
Index of Refraction: 1.425
Density: 0.763 g/cm³
Flash Point: 17.8 °C
Enthalpy of Vaporization: 35.83 kJ/mol
Boiling Point: 126 °C at 760 mmHg
Vapour Pressure: 14.4 mmHg at 25°C
Melting point: -80 °C
Storage tempreture: Flammables area
Appearance: Clear colourless to yellow liquid
Structure of 1-Octyne (CAS NO.629-05-0):

IUPAC Name: Oct-1-yne
Product Categories of 1-Octyne (CAS NO.629-05-0): Miscellaneous;Alkynes;Acetylenic Hydrocarbons;Organic Building Blocks;Terminal

1-Octyne Toxicity Data With Reference

dns-ham:lvr 100 µmol/L

CRNGDP Carcinogenesis. 6 (1985),1201.

1-Octyne Consensus Reports

Reported in EPA TSCA Inventory.

1-Octyne Safety Profile

Mutation data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
Hazard Codes of 1-Octyne (CAS NO.629-05-0): F, Harmful Xn, Irritant Xi
Risk Statements: 11-65-36/37/38
R11:Highly flammable.
R36/37/38:Irritating to eyes, respiratory system and skin.
R65:Harmful: may cause lung damage if swallowed.
Safety Statements: 16-62-33-26
S16:Keep away from sources of ignition.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S33:Take precautionary measures against static discharges.
S62:If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.

1-Octyne Specification

1-Octyne ,its cas register number is 629-05-0. It also can be called Oct-1-in .

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