Name: Dibutyl suberate
SKU: 16090-77-0

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Basic Information

Molecular Structure:
CAS No.:	16090-77-0
Name:	Dibutyl suberate
Article Data:	8

Formula:	C₁₆H₃₀O₄
Molecular Weight:	286.412
Synonyms:	Octanedioicacid, dibutyl ester (9CI);Suberic acid, dibutyl ester (8CI);Di-n-butylsuberate;Dibutyl suberate;
EINECS:	240-251-5
Density:	0.948 g/mL at 25 °C(lit.)
Melting Point:	>230 °F
Boiling Point:	344.4 °C at 760 mmHg
Flash Point:	146.4 °C
Appearance:	White crystals
PSA:	52.60000
LogP:	4.01360

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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