Name: 1-Dodecyne
SKU: 765-03-7

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Basic Information

Molecular Structure:
CAS No.:	765-03-7
Name:	1-Dodecyne
Article Data:	28

Formula:	C₁₂H₂₂
Molecular Weight:	166.307
Synonyms:	Decylacetylene;n-Decylacetylene;dodec-1-yne;Dodec-1-in;dodec-1-yne;Decylacetylene;
EINECS:	212-134-9
Density:	0.79 g/cm³
Melting Point:	?19 °C(lit.)
Boiling Point:	215 °C at 760 mmHg
Flash Point:	79.4 °C
Solubility:	Not miscible in water.
Appearance:	clear colorless to light yellow liquid
Hazard Symbols:	Xi
Risk Codes:	41
Safety:	26-39
PSA:	0.00000
LogP:	4.15040

Synthetic route

: 6975-99-1
6-dodecyne

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With potassium salt of 1,3-diaminopropane In tetrahydrofuran at 0℃; for 0.5h; other reagent;	97%
With sodium amide; mineral oil at 210℃;

: 86014-21-3
(Z)-1-dimethylphenylsilyl-2-iodo-1-dodecene

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In tetrahydrofuran; dimethyl sulfoxide at 80℃; for 0.25h;	95%

: 121134-52-9
1-trimethylsilyldodec-1-yne

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With silver nitrate In water; acetone at 20 - 55℃; for 48h;	92%

: 19780-12-2
5-dodecyne

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With lithium 2-aminoethylamide In ethylenediamine for 0.333333h; amide-hydrocarbon ratio 3.5:1;	85%

: 112-44-7
undecylaldehyde

ROMPgel-supported ethyl 1-diazo-2-oxopropylphosphonate: ROMPgel-supported ethyl 1-diazo-2-oxopropylphosphonate

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With potassium carbonate In methanol at 4℃; for 36h; Horner-Wadsworth-Emmons reaction;	70%

: 112-29-8
1-bromo dodecane

: 29552-15-6
4-chloro-2-methylbut-3-yn-2-ol

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With magnesium In tetrahydrofuran; benzene at 50 - 65℃; for 4h;	52.3%

: 1052762-47-6
lithium 1-phenylethenolate

: 88841-79-6
1-dodecenyl phenyl selenone

A: 765-03-7
1-dodecyne

B: 73985-89-4
2-decylcyclopropyl phenyl ketone

Conditions

Conditions	Yield
	A 19% B 41%

...Expand

: 55334-42-4
1,2-Dibromododecane

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With potassium hydroxide
With potassium hydroxide; sodium hydride 1.) water, EtOH, reflux, 2 h, 2.) DMSO, 10 deg C, 1 h; Yield given. Multistep reaction;

: 112-29-8
1-bromo dodecane

: 1066-26-8
sodium acetylide

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With ammonia; sodium amide under 5884.06 Torr;
With ammonia; N,N-dimethyl-formamide nach Entfernung des Ammoniaks bei 65-70grad;

: 2050-77-3
Iododecane

: 1066-26-8
sodium acetylide

: 765-03-7
1-dodecyne

Conditions

Conditions	Yield
With ammonia unter Druck;

Raw Materials

872-05-9

112-44-7

629-49-2

112-29-8

Downstream Products

112-41-4

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Specification

The 1-Dodecyne, with the CAS registry number 765-03-7 and EINECS registry number 212-134-9, has the systematic name and IUPAC name of dodec-1-yne. It is a kind of clear colorless to light yellow liquid, and belongs to the following procuct categories: Acetylenes; Acetylenic Hydrocarbons; Alkynes; Organic Building Blocks; Termina. And the molecular formula of the chemical is C₁₂H₂₂.

The characteristics of 1-Dodecyne are as followings: (1)ACD/LogP: 5.78; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.78; (4)ACD/LogD (pH 7.4): 5.78; (5)ACD/BCF (pH 5.5): 14545.38; (6)ACD/BCF (pH 7.4): 14545.38; (7)ACD/KOC (pH 5.5): 33209.78; (8)ACD/KOC (pH 7.4): 33209.78; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.44; (14)Molar Refractivity: 55.47 cm³; (15)Molar Volume: 210.3 cm³; (16)Polarizability: 21.99×10^-24cm³; (17)Surface Tension: 29 dyne/cm; (18)Density: 0.79 g/cm³; (19)Flash Point: 79.4 °C; (20)Enthalpy of Vaporization: 43.29 kJ/mol; (21)Boiling Point: 215 °C at 760 mmHg; (22)Vapour Pressure: 0.222 mmHg at 25°C.

Uses of 1-Dodecyne: It can react with butane-1-thiol to produce 1-butylsulfanyl-dodec-1-ene. This reaction will need reagent Et₃B and MeOH, and the menstruum hexan and benzene. The reaction time is 4 hours with temperature of 25°C, and the yield is about 60%.

You should be cautious while dealing with this chemical. It has risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C#CCCCCCCCCCC
(2)InChI: InChI=1/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3
(3)InChIKey: ZVDBUOGYYYNMQI-UHFFFAOYAI