Diisobutyl adipate

Product Information

Molecular Formula:
C14H26O4
Molecular Weight:
258.36
Description
Diisobutyl adipate is a bis(2-methylpropyl) ester of adipic acid that is used as a plasticizer and a fatty acid in synthetic oils.
Synonyms
DIISOBUTYL ADIPATE; DIBA; HEXANEDIOIC ACID, BIS(2-METHYLPROPYL) ESTER; ADIPIC ACID DIISOBUTYL ESTER; Adipic acid bis(2-methylpropyl) ester; adipicacidbis(2-methylpropyl)ester
IUPAC Name
bis(2-methylpropyl) hexanedioate
Canonical SMILES
CC(C)COC(=O)CCCCC(=O)OCC(C)C
InChI
InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
InChI Key
RDOFJDLLWVCMRU-UHFFFAOYSA-N
Boiling Point
293ºC
Melting Point
-17ºC
Flash Point
>235.4 °F
Purity
>99.0%(GC)
Density
0.954
Solubility
Sol in most org solvents; insol in water;Practically insoluble or insoluble in water;Soluble (in ethanol)
Appearance
White crystal
Application
This product is suitable for scientific research.
Refractive Index
n20/D 1.432 (lit.)
LogP
3.695 (est)
Vapor Pressure
0.00563 [mmHg]
Decomposition
When heated to decomposition it emits acrid smoke and irritating fumes.
Odor
Odorless

Safety Information

Hazards
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P305+P351+P338:
IF IN EYES:
Rinse cautiously with water for several minutes.
Remove contact lenses if present and easy to do. Continue rinsing.
P337+P313:
If eye irritation persists:
Get medical advice/attention.

Computed Properties

XLogP3
3.2
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
11
Exact Mass
258.18310931 g/mol
Monoisotopic Mass
258.18310931 g/mol
Topological Polar Surface Area
52.6Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
220
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
JP-2022036238-A Floor lumber 2022-01-12
JP-2022036169-A Paint materials consisting of cosmetics, diluents for paint materials, paints and paint sets 2021-12-27
JP-2022033116-A Refractory resin composition, refractory sheet and fittings 2021-11-25
JP-2022020064-A Cosmetics 2021-11-04
CN-113960879-A Hard mask composition, preparation method thereof and pattern forming method 2021-11-02
CN-113960880-A Hard mask composition, preparation method thereof and pattern forming method 2021-11-02
CN-113960882-A Hard mask composition, preparation method thereof and pattern forming method 2021-11-02
JP-2022023152-A External medicine 2021-10-20
CN-113769148-A Application of PslG protein in contact lens care solution 2021-09-27
JP-2021193141-A Liquid composition containing lipid peptide 2021-09-27

Literatures

PMID Publication Date Title Journal
21764421 2011-09-01 Beyond phthalates: gas phase concentrations and modeled gas/particle distribution of modern plasticizers The Science of the total environment
22389769 2011-01-01 Effect of alcohol structure on the optimum condition for novozym 435-catalyzed synthesis of adipate esters Biotechnology research international
20352652 2010-10-01 Simultaneous determination of phthalates and adipates in human serum using gas chromatography-mass spectrometry with solid-phase extraction Biomedical chromatography : BMC
16497524 2006-11-01 Prediction of estrogen receptor agonists and characterization of associated molecular descriptors by statistical learning methods Journal of molecular graphics & modelling
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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