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Molecule
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
Identifiers
CAS Registry Number
6938-94-9
SMILES
CC(C)OC(=O)CCCCC(=O)OC(C)C
InChI Key
ZDQWESQEGGJUCH-UHFFFAOYSA-N
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
Names and Synonyms
- Diisopropyl Adipate Common Name
- Hexanedioic acid, 1,6-bis(1-methylethyl) ester Synonym
- Adipic acid, diisopropyl ester Synonym
- Hexanedioic acid, bis(1-methylethyl) ester Synonym
- Diisopropyl adipate Synonym
- Isopropyl adipate Synonym
- Ceraphyl 230 Synonym
- Wickenol 116 Synonym
- Standamul DIPA Synonym
- Nikkol DID Synonym
- NSC 56587 Synonym
- Crodamol DA Synonym
- Schercemol DIA Synonym
- Iso Adipat Synonym
- Crodamol DA-LQ-(JP) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999997 g/mol | RDKit | |
| 230.304 g/mol | RDKit | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.45 | RDKit |
| Molar Refractivity | 60.92400000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 230.151809184 g/mol | RDKit |
| Boiling Point | 113-115 °C @ 1.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 230.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O4.
