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CAS No.: | 109-43-3 |
---|---|
Name: | Dibutyl sebacate |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C18H34O4 |
Molecular Weight: | 314.466 |
Synonyms: | Decanedioicacid, dibutyl ester (9CI);Sebacic acid, dibutyl ester (6CI,8CI);Bis(n-butyl)sebacate;Di-n-Butyl sebacate;Dibutyl decanedioate;Ergoplast SDB;Kodaflex DBS;NSC 3893;PX 404;Polycizer DBS;Reomol DBS;Sebacic acid di-n-butyl ester;Staflex DBS;Uniflex DBS;Decanedioic acid,1,10-dibutyl ester; |
EINECS: | 203-672-5 |
Density: | 0.945 g/cm3 |
Melting Point: | -10 ºC |
Boiling Point: | 351.3 ºC at 760 mmHg |
Flash Point: | 157.5 ºC |
Solubility: | 50mg/L(temperature not stated) |
Appearance: | clear liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38-40 |
Safety: | 26-36/37 |
PSA: | 52.60000 |
LogP: | 4.79380 |
Conditions | Yield |
---|---|
With triflic acid on silica-encapsulated superparamagnetic iron oxide nanoparticles In neat (no solvent) at 90℃; for 0.25h; Catalytic behavior; Time; Reagent/catalyst; Flow reactor; Green chemistry; | 96% |
With Candida antarctica lipase B In cyclohexane at 45℃; for 6h; | 80% |
With hydrogenchloride; benzene |
1,10-decanedioic acid
n-butyl formate
A
Decanedioic acid monobutyl ester
B
dibutyl sebacate
Conditions | Yield |
---|---|
With Dowex 50W-X2 (50-100 mesh) In octane at 100℃; for 4.33333h; | A 93% B 4% |
With Dowex 50Wx2 In octane at 100℃; for 4.33333h; Esterification; | A 93% B 4% |
1-bromo-butane
1,10-decanedioic acid
A
Decanedioic acid monobutyl ester
B
dibutyl sebacate
Conditions | Yield |
---|---|
With sodium hydroxide; Aliquat 336 In toluene for 24h; Heating; |
Conditions | Yield |
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With air at 650 - 850℃; Oxidation; Formation of xenobiotics; Further byproducts given. Title compound not separated from byproducts; |
Conditions | Yield |
---|---|
With palladium(II) trifluoroacetate; HeMaRaphos; toluene-4-sulfonic acid In toluene at 120℃; under 30003 Torr; for 24h; regioselective reaction; |
Conditions | Yield |
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With diethyl ether; water; sodium butanolate |
Conditions | Yield |
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bei der Chlorierung im Sonnenlicht; |
Conditions | Yield |
---|---|
With sodium methylate |
The Dibutyl sebacate, with its CAS registry number 109-43-3, has the IUPAC name of dibutyl decanedioate. For being a kind of clear liquid, its product categories are including pharmacetical; Piperazine derivates; Fatty Acid Esters (Plasticizer); Functional Materials; Plasticizer.
The physical properties of this chemical are as below: (1)ACD/LogP: 5.98; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.97; (4)ACD/LogD (pH 7.4): 5.97; (5)ACD/BCF (pH 5.5): 20454.2; (6)ACD/BCF (pH 7.4): 20454.2; (7)ACD/KOC (pH 5.5): 42388.15; (8)ACD/KOC (pH 7.4): 42388.15; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 52.6; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 88.99 cm3; (15)Molar Volume: 332.6 cm3; (16)Polarizability: 35.27×10-24 cm3; (17)Surface Tension: 33 dyne/cm; (18)Density: 0.945 g/cm3; (19)Flash Point: 157.5 °C; (20)Enthalpy of Vaporization: 59.6 kJ/mol; (21)Boiling Point: 351.3 °C at 760 mmHg; (22)Vapour Pressure: 4.14E-05 mmHg at 25°C; (23)Exact Mass: 314.24571; (24)MonoIsotopic Mass: 314.24571; (25)Topological Polar Surface Area: 52.6; (26)Heavy Atom Count: 22; (27)Complexity: 248.
When you are dealing with this chemical, you should be very careful. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes. And this is irritating to eyes, respiratory system and skin and may have limited evidence of a carcinogenic effect. For another thing, it is harmful which may cause damage to health. Therefore, you should wear suitable protective clothing and gloves. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCCCOC(=O)CCCCCCCCC(=O)OCCCC
(2)InChI: InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3
(3)InChIKey: PYGXAGIECVVIOZ-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LC | inhalation | > 5400ug/m3/2H (5.4mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(6), Pg. 86, 1990. | |
mouse | LD50 | intraperitoneal | 14700uL/kg (14.7mL/kg) | Journal of Biomedical Materials Research. Vol. 8, Pg. 11, 1974. | |
mouse | LD50 | oral | 19500mg/kg (19500mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(6), Pg. 86, 1990. |
rat | LC | inhalation | > 5400ug/m3/4H (5.4mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(6), Pg. 86, 1990. | |
rat | LD50 | oral | 14870mg/kg (14870mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" LIVER: LIVER FUNCTION TESTS IMPAIRED | "Spravochnik po Toksikologii i Gigienicheskim Normativam Vol. -, Pg. 69, 1999. |