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Dimethyl sebacate

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Name

Dimethyl sebacate

EINECS 203-431-4
CAS No. 106-79-6 Density 0.985 g/cm3
PSA 52.60000 LogP 2.45320
Solubility Insoluble in water. Melting Point 29-31 °C(lit.)
Formula C12H22O4 Boiling Point 299 °C at 760 mmHg
Molecular Weight 230.304 Flash Point 145 °C
Transport Information N/A Appearance colourless melt or liquid
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 106-79-6 (Dimethyl sebacate) Hazard Symbols N/A
Synonyms

Decanedioicacid, dimethyl ester (9CI);Sebacic acid, dimethyl ester (6CI,8CI);Dimethyldecane-1,10-dioate;Dimethyl octane-1,8-dicarboxylate;Dimethyldecanedioate;NSC 9415;Decanedioic acid,1,10-dimethyl ester;

Article Data 104

Dimethyl sebacate Synthetic route

67-56-1

methanol

111-81-9

Methyl 10-undecenoate

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
Stage #1: methanol; Methyl 10-undecenoate With ozone In methanol at 0℃;
Stage #2: With semicarbazide hydrochloride at 0 - 20℃; Reagent/catalyst; Inert atmosphere;
95%
67-56-1

methanol

111-20-6

1,10-decanedioic acid

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
With boron trifluoride at 65℃; for 0.333333h;100%
With modification of hypercrosslinked supermicroporous polymer (HMP-1) via sulfonation (HMP-1-SO3H) at 24.84℃; for 12h; Green chemistry;97%
With Fe3O4 immobilized thiol functionalized mesoporous silica at 24.84℃; for 20h;96%
111-20-6

1,10-decanedioic acid

616-38-6

carbonic acid dimethyl ester

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
With triethylamine at 160℃; for 5h; Autoclave; Green chemistry;99%
274251-02-4

prop-2-enyl 4-quinolylmethyl decanedioate

74-88-4

methyl iodide

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
Stage #1: prop-2-enyl 4-quinolylmethyl decanedioate With ammonium formate; 1,2-bis-(diphenylphosphino)ethane; bis(dibenzylideneacetone)-palladium(0) In dimethyl sulfoxide at 50℃; for 12h; Reduction; Deprotection;
Stage #2: methyl iodide With sodium carbonate In water; dimethyl sulfoxide at 20℃; for 12h; Methylation;
92%
274251-03-5

di(4-quinolylmethyl) decanedioate

74-88-4

methyl iodide

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
Stage #1: di(4-quinolylmethyl) decanedioate With ammonium formate; 1,2-bis-(diphenylphosphino)ethane; bis(dibenzylideneacetone)-palladium(0) In dimethyl sulfoxide at 50℃; for 12h; Reduction; Deprotection;
Stage #2: methyl iodide With sodium carbonate In water; dimethyl sulfoxide at 20℃; for 12h; Methylation;
95%
627-91-8

adipic acid monomethyl ester

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
With piperidine; silica gel In methanol; acetonitrile Kolbe electrolytic synthesis; Electrolysis; cooling;88%
With sodium In pyridine; methanol at 20℃; electrolysis, Pt-anode, other anodes;73%
With methanol; sodium bei der Elektrolyse;
With potassium hydroxide In methanol at 30℃; electrolysis, Pt-electrodes, 150 mA/cm-2;
67-56-1

methanol

201230-82-2

carbon monoxide

20731-23-1

methyl non-8-enoate

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
With P(p-CH3OC6H4)3; lithium chloride; tin(ll) chloride; palladium dichloride In 1,2-dimethoxyethane at 110℃; under 18100.7 Torr; for 22h; Autoclave; regioselective reaction;91%
111-20-6

1,10-decanedioic acid

124-38-9

carbon dioxide

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
With hydrogen; C51H53ClOP3Ru(1+)*ClO4(1-) In 1,2-dimethoxyethane at 160℃; under 60006 Torr; for 24h; Autoclave;
67-56-1

methanol

1002-33-1

octa-1,3-diene

201230-82-2

carbon monoxide

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
With palladium(II) trifluoroacetate; toluene-4-sulfonic acid; 1,2-bis[di(t-butyl)phosphinomethyl]benzene In toluene at 120℃; under 30003 Torr; for 24h; Autoclave; Green chemistry; regioselective reaction;73%
67-56-1

methanol

13643-08-8

2,4-Octadiene

201230-82-2

carbon monoxide

106-79-6

dimethyl sebacate

Conditions
ConditionsYield
With palladium(II) trifluoroacetate; toluene-4-sulfonic acid; 1,2-bis[di(t-butyl)phosphinomethyl]benzene In toluene at 120℃; under 30003 Torr; for 24h; Autoclave; Green chemistry; regioselective reaction;73%

Dimethyl sebacate Specification

The CAS register number of Dimethyl sebacate is 106-79-6. It also can be called as Decanedioic acid dimethyl ester and the IUPAC name about this chemical is dimethyl decanedioate. The molecular formula about this chemical is C12H22O4 and the molecular weight is 230.30. It belongs to the following product categories which include Fatty Acid Esters (Plasticizer); Functional Materials; Plasticizer and so on. When you are using it, please avoid contact with skin and eyes.

Physical properties about Dimethyl sebacate are: (1)ACD/LogP: 2.79; (2)ACD/LogD (pH 5.5): 2.79; (3)ACD/LogD (pH 7.4): 2.79; (4)ACD/BCF (pH 5.5): 77.24; (5)ACD/BCF (pH 7.4): 77.24; (6)ACD/KOC (pH 5.5): 781.48; (7)ACD/KOC (pH 7.4): 781.48; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 11; (10)Polar Surface Area: 52.6Å2; (11)Index of Refraction: 1.436; (12)Molar Refractivity: 61.19 cm3; (13)Molar Volume: 233.5 cm3; (14)Polarizability: 24.25x10-24cm3; (15)Surface Tension: 32.8 dyne/cm; (16)Flash Point: 145 °C; (17)Enthalpy of Vaporization: 53.89 kJ/mol; (18)Boiling Point: 299 °C at 760 mmHg; (19)Vapour Pressure: 0.00123 mmHg at 25°C.

Preparation: this chemical can be prepared by decanedioic acid and methanol at heating. This reaction will need reagent H2SO4.

Uses of Dimethyl sebacate: it can be used to produce decanedioic acid at heating. This reaction will need reagent KOH and solvent methanol with reaction time of 24 hours.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCCCCCCCC(=O)OC
(2)InChI: InChI=1/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
(3)InChIKey: ALOUNLDAKADEEB-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
(5)Std. InChIKey: ALOUNLDAKADEEB-UHFFFAOYSA-N

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