Product Name

  • Name

    2,4,7,9-Tetramethyl-5-decyne-4,7-diol

  • EINECS 204-809-1
  • CAS No. 126-86-3
  • Article Data7
  • CAS DataBase
  • Density 0.947 g/cm3
  • Solubility soluble in ethylene glycol and other organic solvents
  • Melting Point 42-44 °C
  • Formula C14H26O2
  • Boiling Point 252.7 °C at 760 mmHg
  • Molecular Weight 226.359
  • Flash Point 97.3 °C
  • Transport Information 3077
  • Appearance Waxy-like white solid
  • Safety 26-37/39-61-39
  • Risk Codes 36-52/53
  • Molecular Structure Molecular Structure of 126-86-3 (2,4,7,9-Tetramethyl-5-decyne-4,7-diol)
  • Hazard Symbols IrritantXi
  • Synonyms 1,4-Diisobutyl-1,4-dimethylbutynediol;104E;2,4,7,9-Tetramethyl-5-decyn-4,7-diol;Acetylenol E 00;NSC 5630;Olfine AK 02;Olfine PD 301;Olfine STG-E;PD 301;Surfynol 104;Surfynol 104A;Surfynol104BC;Surfynol 104E;Surfynol 104H;Surfynol 104PA;Surfynol CT 111;SurfynolTG;Zetasperse 1200;
  • PSA 40.46000
  • LogP 2.58400

Synthetic route

4-methyl-2-pentanone
108-10-1

4-methyl-2-pentanone

acetylene
74-86-2

acetylene

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

Conditions
ConditionsYield
With potassium hydroxide In cyclohexane at 40 - 45℃; under 750.075 Torr; for 5.5h; Time; Autoclave; Inert atmosphere;84.1%
3,5-dimethyl-1-hexyn-3-ol
107-54-0

3,5-dimethyl-1-hexyn-3-ol

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

Conditions
ConditionsYield
With diethyl ether; sodium ethanolate
4-methyl-2-pentanone
108-10-1

4-methyl-2-pentanone

acetylene
74-86-2

acetylene

A

3,5-dimethyl-1-hexyn-3-ol
107-54-0

3,5-dimethyl-1-hexyn-3-ol

B

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

Conditions
ConditionsYield
With potassium hydroxide at 6℃; under 2574.3 Torr; mixture of stereoisomer(ic)/s;
...Expand
4-methyl-2-pentanone
108-10-1

4-methyl-2-pentanone

A

3,5-dimethyl-1-hexyn-3-ol
107-54-0

3,5-dimethyl-1-hexyn-3-ol

B

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

Conditions
ConditionsYield
With potassium hydroxide folgendes Einleiten von Acetylen bei ca.3.5 at und 6grad;
4-methyl-2-pentanone
108-10-1

4-methyl-2-pentanone

calcium carbide

calcium carbide

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

Conditions
ConditionsYield
With potassium hydroxide; benzene at 20 - 25℃; mixture of stereoisomer(ic)/s;
sodium salt of 2.4-dimethyl-hexyn-(5)-ol-(4)

sodium salt of 2.4-dimethyl-hexyn-(5)-ol-(4)

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

Conditions
ConditionsYield
at 60℃; mixture of stereoisomer(ic)/s;
diethyl ether
60-29-7

diethyl ether

3,5-dimethyl-1-hexyn-3-ol
107-54-0

3,5-dimethyl-1-hexyn-3-ol

sodium

sodium

A

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

B

3,5-dimethyl-hex-1-en-3-ol
3329-48-4

3,5-dimethyl-hex-1-en-3-ol

...Expand
3,5-dimethyl-1-hexyn-3-ol
107-54-0

3,5-dimethyl-1-hexyn-3-ol

A

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

B

solid 2.4.7.9-tetramethyl-decyne-(5)-diol-(4.7)

solid 2.4.7.9-tetramethyl-decyne-(5)-diol-(4.7)

Conditions
ConditionsYield
at 60℃; die Natriumverbindung reagiert;
2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

(Z)-2,4,7,9-tetramethyldecan-5-ene-4,7-diol
1423124-94-0

(Z)-2,4,7,9-tetramethyldecan-5-ene-4,7-diol

Conditions
ConditionsYield
With C16H26CuO In 2-methyl-propan-1-ol; toluene at 40℃; for 8h;99%
With hydrazine hydrate In ethanol at 20 - 80℃; for 24h;99%
With [1,3-bis(2,6-di-iso-propylphenyl)imidazol-2-ylidene]copper(I) tert-butoxide; tert-butyl alcohol In toluene at 40℃; for 8h; Inert atmosphere; Glovebox; diastereoselective reaction;227 mg
bis(cycloocta-1,5-diene)platinum(0)
12130-66-4

bis(cycloocta-1,5-diene)platinum(0)

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

(2,4,7,9-tetramethyldec-5-yne-4,7-diol)2Pt
175728-91-3

(2,4,7,9-tetramethyldec-5-yne-4,7-diol)2Pt

Conditions
ConditionsYield
In diethyl ether Ar-atmosphere, room temp; filtering, pptn. on concg. (-78°C), washing (pentane), drying (vac.); elem. anal.;87.4%
2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

Ni(1,5,9-cyclododecatriene)

Ni(1,5,9-cyclododecatriene)

(2,4,7,9-tetramethyldec-5-yne-4,7-diol)2Ni
175728-88-8

(2,4,7,9-tetramethyldec-5-yne-4,7-diol)2Ni

Conditions
ConditionsYield
In pentane Ar-atmosphere; pptn. (-30°C), washing (pentane, -20°C), drying (vac.); elem. anal.;70.4%
bis(1,5-cyclooctadiene)nickel (0)
1295-35-8

bis(1,5-cyclooctadiene)nickel (0)

2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

(2,4,7,9-tetramethyldec-5-yne-4,7-diol)Ni(C8H12)
175728-89-9

(2,4,7,9-tetramethyldec-5-yne-4,7-diol)Ni(C8H12)

Conditions
ConditionsYield
In tetrahydrofuran Ar-atmosphere; refluxing (2 h); evapn. (vac.), repptn. (Et2O, -20°C); elem. anal.;54.8%
2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

2,5-diisobutyl-2,5-dimethyl-dihydro-furan-3-one
100912-23-0

2,5-diisobutyl-2,5-dimethyl-dihydro-furan-3-one

Conditions
ConditionsYield
With water; mercury(II) sulfate
2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

2,4,7,9-tetramethyl-decan-4-ol
92318-61-1

2,4,7,9-tetramethyl-decan-4-ol

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In n-heptane
2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

2,4,7,9-tetramethyl-decane-4,7-diol
17913-76-7

2,4,7,9-tetramethyl-decane-4,7-diol

Conditions
ConditionsYield
With potassium hydroxide; hydrogen; palladium on activated charcoal In n-heptane
2,4,7,9-tetramethyl-5-decyne-4,7-diol
126-86-3

2,4,7,9-tetramethyl-5-decyne-4,7-diol

2,4,7,9-tetramethyl-dec-5-ene-4,7-diol
149079-55-0

2,4,7,9-tetramethyl-dec-5-ene-4,7-diol

Conditions
ConditionsYield
With potassium hydroxide; hydrogen; palladium on activated charcoal In n-heptane

2,4,7,9-Tetramethyl-5-decyne-4,7-diol Specification

The IUPAC name of 5-Decyne-4,7-diol,2,4,7,9-tetramethyl- is 2,4,7,9-tetramethyldec-5-yne-4,7-diol. With the CAS registry number 126-86-3, it is also named as Tetramethyl decynediol. The product's categories are Acetylenes; Acetylenic Alcohols & Their Derivatives; Nonionic Surfactants; Nonionic Self-Assembly Materials; Polymer Additives; Surfactants. It is waxy-like white solid which is soluble in ethylene glycol and other organic solvents. What's more, it can used as non-ionic surfactant, dispersant, defoamer, emulsifier and viscosity depressant. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 136.46; (6)ACD/BCF (pH 7.4): 136.46; (7)ACD/KOC (pH 5.5): 1174.48; (8)ACD/KOC (pH 7.4): 1174.48; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.479; (13)Molar Refractivity: 67.83 cm3; (14)Molar Volume: 238.7 cm3; (15)Polarizability: 26.89×10-24 cm3; (16)Surface Tension: 36.1 dyne/cm; (17)Enthalpy of Vaporization: 56.93 kJ/mol; (18)Vapour Pressure: 0.00296 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Exact Mass: 226.19328; (21)MonoIsotopic Mass: 226.19328; (22)Topological Polar Surface Area: 40.5; (23)Heavy Atom Count: 16; (24)Complexity: 256.

When you are using this chemical, please be cautious about it as the following:
It is not only irritating to eyes, but also harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection. Avoid release to the environment. Refer to special instructions / safety data sheets.

People can use the following data to convert to the molecule structure.
1. SMILES:C(#CC(O)(C)CC(C)C)C(O)(C)CC(C)C
2. InChI:InChI=1/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3

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