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Home> Encyclopedia > Hot Product Listed O   > Octanedioic acid,1,8-dibutyl ester
16090-77-0 structure

Octanedioic acid,1,8-dibutyl ester

Iupac Name:dibutyl octanedioate
CAS No.:16090-77-0
EINECS(EC#): 240-251-5
Molecular Weight:286.412
Molecular Formula:C16H30O4 (isomer)
Properties
Appearance
White crystals
Density
0.948 g/mL at 25 °C(lit.)
Melting Point
275-277ºC
Boiling Point
344.4 °C at 760 mmHg ,175.5 °C4.5 mm Hg(lit.)
Vapour
6.62E-05mmHg at 25°C
Refractive Index
n20/D 1.439(lit.)
Flash Point
146.4 °C
Safety and Handling
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

Precursor and Product
Computational chemical data
  • Molecular Weight:286.412g/mol
  • Molecular Formula:C16H30O4
  • Compound Is Canonicalized:True
  • Exact Mass:286.214
  • Monoisotopic Mass:286.214
  • Complexity:225
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:52.6A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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