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Diisobutyl Adipate
CAS: 141-04-8 | C14H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-04-8
Molecular Formula:
C14H26O4
Molecular Mass:
258.36 g/mol
Names and Synonyms:
Diisobutyl Adipate
Hexanedioic acid, 1,6-bis(2-methylpropyl) ester
Adipic acid, diisobutyl ester
Hexanedioic acid, bis(2-methylpropyl) ester
DIBA
Diisobutyl adipate
Ftaflex DIBA
Isobutyl adipate
Adipic acid bis(2-methylpropyl) ester
Adipic acid di-iso-butyl ester
Plasthall DIBA
Vinycizer 40
NSC 6343
KAK-DIBA
DI 4A
Rhodisolv DIB
Identifiers:
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
Key Properties
Boiling Point
278-280 °C
CAS Common Chemistry
Melting Point
-20 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.36 g/mol | CAS Common Chemistry |
| 258.3579999999999 g/mol | RDKit | |
| 258.183109312 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9534 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 278-280 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC(C)C)CCCCC(=O)OCC(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=RDOFJDLLWVCMRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -20 °C | CAS Common Chemistry |
| Name | Diisobutyl adipate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.9452000000000016 | RDKit |
| Molar Refractivity | 70.06200000000005 | RDKit |
