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CAS No.: | 818-88-2 |
---|---|
Name: | SEBACIC ACID MONOMETHYL ESTER |
Article Data: | 49 |
Molecular Structure: | |
Formula: | C11H20O4 |
Molecular Weight: | 216.277 |
Synonyms: | Decanedioicacid, monomethyl ester (9CI);Sebacic acid, methyl ester (6CI,7CI);Sebacicacid, monomethyl ester (8CI);9-(Carbomethoxy)nonanoic acid;9-(Methoxycarbonyl)nonanoic acid;Decanedioic acid methyl hydrogen ester;Methyl 9-carboxynonanoate;Methyl hydrogen sebacate;Monomethyl decanedioate;Monomethyl sebacate; |
EINECS: | 212-458-0 |
Density: | 1.024 g/cm3 |
Melting Point: | 41-44 °C(lit.) |
Boiling Point: | 336 °C at 760 mmHg |
Flash Point: | 119 °C |
Appearance: | White crystalline solid |
Safety: | 22-24/25 |
PSA: | 63.60000 |
LogP: | 2.36480 |
Conditions | Yield |
---|---|
With sulfonated poly-divinylbenzene-co-triallylamine at 24.84℃; for 12h; | 97% |
With hydrogenchloride at 170℃; for 12h; | 38% |
With sulfuric acid at 75 - 80℃; |
Conditions | Yield |
---|---|
With sodium hydroxide; phosphate buffer for 3h; Ambient temperature; pig liver esterase; | 93% |
With potassium hydroxide In methanol; diethyl ether; acetonitrile at 0℃; for 54h; | 85% |
With barium dihydroxide In methanol for 17h; | 58% |
Conditions | Yield |
---|---|
With potassium permanganate; silica gel In benzene | 85% |
Stage #1: Methyl 10-undecenoate With ozone In tetrahydrofuran at 0℃; Stage #2: With semicarbazide hydrochloride In tetrahydrofuran at 0 - 20℃; Solvent; Inert atmosphere; | 84% |
sebacic acid mono methyl ester
Conditions | Yield |
---|---|
With tellurium; sodium tetrahydroborate In N,N-dimethyl-formamide Ambient temperature; | 82% |
Conditions | Yield |
---|---|
Stage #1: Methyl 10-undecenoate With ozone In tetrahydrofuran at 0℃; Stage #2: With hydroxylamine hydrochloride In tetrahydrofuran at 0 - 20℃; Inert atmosphere; | A 82% B 12% |
1,10-decanedioic acid
butanoic acid methyl ester
sebacic acid mono methyl ester
Conditions | Yield |
---|---|
With DOWEX 50W-X2 In Petroleum ether for 4h; Heating; | 58% |
Methyl 10-undecenoate
A
10-oxo-decanoic acid methyl ester
B
methyl 10,11-dihydroxyundecanoate
C
sebacic acid mono methyl ester
D
Methyl-10-keto-11-hydroxyundecanoat
Conditions | Yield |
---|---|
With ruthenium trichloride; Oxone; sodium hydrogencarbonate In water; acetonitrile at 20℃; for 1.1h; Product distribution; Further Variations:; Solvents; Reagents; | A 12% B 44% C 7% D 21% |
Methyl 10-undecenoate
isopropyl alcohol
A
9-cyanononanoic acid methyl ester
B
sebacic acid mono methyl ester
Conditions | Yield |
---|---|
Stage #1: Methyl 10-undecenoate; isopropyl alcohol With ozone at 0℃; Stage #2: With hydroxylamine hydrochloride at 0 - 20℃; Inert atmosphere; | A 30% B 40% C 20% |
Methyl 10-undecenoate
A
9-cyanononanoic acid methyl ester
B
sebacic acid mono methyl ester
Conditions | Yield |
---|---|
Stage #1: Methyl 10-undecenoate With ozone; acetic acid In dichloromethane at 0℃; Stage #2: With hydroxylamine hydrochloride In dichloromethane at 0 - 20℃; Inert atmosphere; | A 13% B 18% C 16% |
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The Decanedioic acid,1-methyl ester, with the CAS registry number 818-88-2 and EINECS registry number 212-458-0, has the systematic name of 10-ethoxy-10-oxodecanoic acid. It belongs to the product category of Miscellaneous. And the molecular formula of the chemical is C11H20O4. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of Decanedioic acid,1-methyl ester are as followings: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 0.26; (5)ACD/BCF (pH 5.5): 13.88; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 135.68; (8)ACD/KOC (pH 7.4): 2.18; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 60.98 cm3; (15)Molar Volume: 224.7 cm3; (16)Polarizability: 24.17×10-24cm3; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.024 g/cm3; (19)Flash Point: 119 °C; (20)Enthalpy of Vaporization: 63.65 kJ/mol; (21)Boiling Point: 336 °C at 760 mmHg; (22)Vapour Pressure: 2.17E-05 mmHg at 25°C.
Uses of Decanedioic acid,1-methyl ester: It can be used to produce 9-chlorocarbonyl-nonanoic acid methyl ester. This reaction will need reagent oxalyl chloride. The reaction time is 3 hours with heating, and the yield is about 94%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)CCCCCCCCC(=O)OCC
(2)InChI: InChI=1/C12H22O4/c1-2-16-12(15)10-8-6-4-3-5-7-9-11(13)14/h2-10H2,1H3,(H,13,14)
(3)InChIKey: DLZCDMPHHUODDO-UHFFFAOYAY