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
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
293°C
Melting Point
-17°C
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.
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.
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 |
