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Dibutyl sebacate

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Dibutyl sebacate

EINECS 203-672-5
CAS No. 109-43-3 Density 0.945 g/cm3
Solubility Melting Point -10 ºC
Formula C18H34O4 Boiling Point 351.3 ºC at 760 mmHg
Molecular Weight 314.52 Flash Point 157.5 ºC
Transport Information Appearance clear liquid
Safety 26-36/37 Risk Codes 36/37/38-40
Molecular Structure Molecular Structure of 109-43-3 (Dibutyl sebacate) Hazard Symbols IrritantXi
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;

 

Dibutyl sebacate Consensus Reports

Reported in EPA TSCA Inventory.

Dibutyl sebacate Specification

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.

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