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Diisopropyl Adipate
CAS: 6938-94-9 | C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6938-94-9
Molecular Formula:
C12H22O4
Molecular Mass:
230.30 g/mol
Names and Synonyms:
Diisopropyl Adipate
Hexanedioic acid, 1,6-bis(1-methylethyl) ester
Adipic acid, diisopropyl ester
Hexanedioic acid, bis(1-methylethyl) ester
Diisopropyl adipate
Isopropyl adipate
Ceraphyl 230
Wickenol 116
Standamul DIPA
Nikkol DID
NSC 56587
Crodamol DA
Schercemol DIA
Iso Adipat
Crodamol DA-LQ-(JP)
Identifiers:
SMILES:
CC(C)OC(=O)CCCCC(=O)OC(C)C
InChI:
InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3
Key Properties
Boiling Point
113-115 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
-1.1 °C
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 | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999997 g/mol | RDKit | |
| 230.151809184 g/mol | RDKit | |
| Boiling Point | 113-115 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)C)CCCCC(=O)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c1-9(2)15-11(13)7-5-6-8-12(14)16-10(3)4/h9-10H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDQWESQEGGJUCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -1.1 °C | CAS Common Chemistry |
| Name | Diisopropyl adipate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.45 | RDKit |
| Molar Refractivity | 60.92400000000005 | RDKit |
