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3055-98-9

Basic Information
CAS No.: 3055-98-9
Name: C12E8
Article Data: 7
Molecular Structure:
Molecular Structure of 3055-98-9 (C12E8)
Formula: C28H58O9
Molecular Weight: 538.763
Synonyms: C12E8;C12EO8;Dodecyl octaethylene glycol ether;Dodecyl octaethylene glycolmonoether;Empilan KBS 8;Ethanol,2-[2-[2-[2-[2-[2-[2-[2-(dodecyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-;Octa(ethylene oxide) dodecyl ether;Octaethylene glycol dodecyl ether;Octaethylene glycol lauryl ether;Octaethylene glycol mono(n-dodecyl)ether;Octaethylene glycol monododecyl ether;Octaethylene glycol monolauryl ether;Octaoxyethylene dodecyl ether;Octaoxyethylene glycol dodecyl ether;Octaoxyethylene glycol monododecyl ether;Octaoxyethylene monododecyl ether;n-Dodecyl octaethylene glycol monoether;a-Dodecyl-w-hydroxyoctakis(oxyethylene);SINOPOL 1100;
EINECS: 231-791-2
Density: 0.999 g/cm3
Melting Point: 30oC
Boiling Point: 585.5 °C at 760 mmHg
Flash Point: 307.9 °C
Appearance: colourless solid
Safety: 24/25
PSA: 94.07000
LogP: 4.03240
Synthetic route
5274-68-0

tetraethylene glycol monododecyl ether

1,3,6,9,12-pentaoxa-2-thiacyclotetradecane 2,2-dioxide

3055-98-9

Octa(ethylene oxide) dodecyl ether

Conditions
ConditionsYield
Stage #1: tetraethylene glycol monododecyl ether With sodium hydride In tetrahydrofuran; mineral oil for 0.5h; Inert atmosphere;
Stage #2: 1,3,6,9,12-pentaoxa-2-thiacyclotetradecane 2,2-dioxide In tetrahydrofuran; mineral oil pH=2; Inert atmosphere;
Stage #3: With sulfuric acid In tetrahydrofuran; water; mineral oil at 80℃; for 2h; Inert atmosphere;
87%
112-60-7

Tetraethylene glycol

81782-65-2

1-(2-{2-[2-(2-chloro-ethoxy)-ethoxy]-ethoxy}-ethoxy)-dodecane

3055-98-9

Octa(ethylene oxide) dodecyl ether

Conditions
ConditionsYield
With sodium
112-60-7

Tetraethylene glycol

3055-98-9

Octa(ethylene oxide) dodecyl ether

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: triethylamine; dmap; thionyl chloride / dichloromethane / 0 - 25 °C
2.1: sodium hydride / mineral oil; tetrahydrofuran / 0.5 h / Inert atmosphere
2.2: pH 2 / Inert atmosphere
2.3: 2 h / 80 °C / Inert atmosphere
View Scheme
Multi-step reaction with 3 steps
1.1: triethylamine; dmap; thionyl chloride / dichloromethane / 0 - 25 °C
2.1: sodium hydride / mineral oil; tetrahydrofuran / 0.5 h / Inert atmosphere
2.2: pH 2 / Inert atmosphere
2.3: 2 h / 80 °C / Inert atmosphere
3.1: sodium hydride / mineral oil; tetrahydrofuran / 0.5 h / Inert atmosphere
3.2: pH 2 / Inert atmosphere
3.3: 2 h / 80 °C / Inert atmosphere
View Scheme

1,3,6,9,12-pentaoxa-2-thiacyclotetradecane 2,2-dioxide

3055-98-9

Octa(ethylene oxide) dodecyl ether

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydride / mineral oil; tetrahydrofuran / 0.5 h / Inert atmosphere
1.2: pH 2 / Inert atmosphere
1.3: 2 h / 80 °C / Inert atmosphere
2.1: sodium hydride / mineral oil; tetrahydrofuran / 0.5 h / Inert atmosphere
2.2: pH 2 / Inert atmosphere
2.3: 2 h / 80 °C / Inert atmosphere
View Scheme
3055-98-9

Octa(ethylene oxide) dodecyl ether

74-88-4

methyl iodide

C29H60O9

Conditions
ConditionsYield
Stage #1: Octa(ethylene oxide) dodecyl ether With sodium hydride In tetrahydrofuran; mineral oil for 0.5h; Inert atmosphere;
Stage #2: methyl iodide In tetrahydrofuran; mineral oil Inert atmosphere;
90%
3055-98-9

Octa(ethylene oxide) dodecyl ether

1,3,6,9,12-pentaoxa-2-thiacyclotetradecane 2,2-dioxide

C36H73O16S(1-)*Na(1+)

Conditions
ConditionsYield
Stage #1: Octa(ethylene oxide) dodecyl ether With sodium hydride In tetrahydrofuran; mineral oil for 0.5h; Inert atmosphere;
Stage #2: 1,3,6,9,12-pentaoxa-2-thiacyclotetradecane 2,2-dioxide In tetrahydrofuran; mineral oil Inert atmosphere;
70%
3055-98-9

Octa(ethylene oxide) dodecyl ether

98-59-9

p-toluenesulfonyl chloride

C35H64O11S

Conditions
ConditionsYield
Stage #1: Octa(ethylene oxide) dodecyl ether With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 0.166667h; Inert atmosphere;
Stage #2: p-toluenesulfonyl chloride In tetrahydrofuran; mineral oil at 0 - 20℃; for 14h; Inert atmosphere;
56%
3055-98-9

Octa(ethylene oxide) dodecyl ether

10016-20-3

alpha cyclodextrin

A

α-cyclodextrin 1:1 complex with octaethylene glycol monododecyl ether

B

α-cyclodextrin 2:1 complex with octaethylene glycol monododecyl ether

Conditions
ConditionsYield
In water at 25℃;
3055-98-9

Octa(ethylene oxide) dodecyl ether

7585-39-9

β‐cyclodextrin

β-cyclodextrin 1:1 complex with octaethylene glycol monododecyl ether

Conditions
ConditionsYield
In water at 25℃;
3055-98-9

Octa(ethylene oxide) dodecyl ether

17465-86-0

cyclomaltooctaose

γ-cyclodextrin 1:1 complex with octaethylene glycol monododecyl ether

Conditions
ConditionsYield
In water at 25℃;
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    Octaethylene glycol mono-n-dodecyl ether

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Specification

The 3,6,9,12,15,18,21,24-Octaoxahexatriacontan-1-ol, with the CAS registry number 3055-98-9, is a kind of colourless solid, and it is incompatible with strong oxidizing agents. The molecular formula of the chemical is C28H58O9. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.

The characteristics of 3,6,9,12,15,18,21,24-Octaoxahexatriacontan-1-ol are as followings: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 50.2; (6)ACD/BCF (pH 7.4): 50.2; (7)ACD/KOC (pH 5.5): 574.07; (8)ACD/KOC (pH 7.4): 574.07; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 35; (12)Polar Surface Area: 83.07 Å2; (13)Index of Refraction: 1.458; (14)Molar Refractivity: 147.26 cm3; (15)Molar Volume: 539.1 cm3; (16)Polarizability: 58.38×10-24cm3; (17)Surface Tension: 35.9 dyne/cm; (18)Density: 0.999 g/cm3; (19)Flash Point: 307.9 °C; (20)Enthalpy of Vaporization: 100.41 kJ/mol; (21)Boiling Point: 585.5 °C at 760 mmHg; (22)Vapour Pressure: 3.79E-16 mmHg at 25°C.     

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O(CCOCCOCCCCCCCCCCCC)CCOCCOCCOCCOCCOCCO
(2)InChI: InChI=1/C28H58O9/c1-2-3-4-5-6-7-8-9-10-11-13-30-15-17-32-19-21-34-23-25-36-27-28-37-26-24-35-22-20-33-18-16-31-14-12-29/h29H,2-28H2,1H3
(3)InChIKey: YYELLDKEOUKVIQ-UHFFFAOYAB