Dibutyl suberate supplier | CasNO.16090-77-0

Name
Dibutyl suberate
EINECS 240-251-5
CAS No. 16090-77-0
Article Data8
CAS DataBase
Density 0.948 g/mL at 25 °C(lit.)
Solubility
Melting Point >230 °F
Formula C₁₆H₃₀O₄
Boiling Point 344.4 °C at 760 mmHg
Molecular Weight 286.412
Flash Point 146.4 °C
Transport Information
Appearance White crystals
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Octanedioicacid, dibutyl ester (9CI);Suberic acid, dibutyl ester (8CI);Di-n-butylsuberate;Dibutyl suberate;
PSA 52.60000
LogP 4.01360

Dibutyl suberate Specification

The Dibutyl suberate, with CAS registry number 16090-77-0, has the systematic name of dibutyl octanedioate. And its IUPAC name is the same one. Besides this, it is also called octanedioic acid, dibutyl ester. And the chemical formula of this chemical is C₁₆H₃₀O₄. What's more, its EINECS is 240-251-5.

Physical properties of Dibutyl suberate: (1)ACD/LogP: 4.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.91; (4)ACD/LogD (pH 7.4): 4.91; (5)ACD/BCF (pH 5.5): 3185.16; (6)ACD/BCF (pH 7.4): 3185.16; (7)ACD/KOC (pH 5.5): 11197.88; (8)ACD/KOC (pH 7.4): 11197.88; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 52.6 Å²; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 79.72 cm³; (15)Molar Volume: 299.6 cm³; (16)Polarizability: 31.6×10^-24cm³; (17)Surface Tension: 33 dyne/cm; (18)Enthalpy of Vaporization: 58.83 kJ/mol; (19)Vapour Pressure: 6.62E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 1,6-dibromo-hexane, boric acid tributyl ester and carbon monoxide. The reaction temperature is 150 ℃. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCCC)CCCCCCC(=O)OCCCC
(2)InChI: InChI=1/C16H30O4/c1-3-5-13-19-15(17)11-9-7-8-10-12-16(18)20-14-6-4-2/h3-14H2,1-2H3
(3)InChIKey: LBXQUCHUHCBNTC-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C16H30O4/c1-3-5-13-19-15(17)11-9-7-8-10-12-16(18)20-14-6-4-2/h3-14H2,1-2H3
(5)Std. InChIKey: LBXQUCHUHCBNTC-UHFFFAOYSA-N

Product Name

Dibutyl suberate

Dibutyl suberate Specification

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