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Molecule
Dioctyl Adipate
CAS: 123-79-5 · C22H42O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 123-79-5
- Molecular Formula
- C22H42O4
- Molecular Mass
- 370.57 g/mol
Identifiers
CAS Registry Number
123-79-5
SMILES
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
InChI Key
NEHDRDVHPTWWFG-UHFFFAOYSA-N
InChI
InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3
Names and Synonyms
- Dioctyl Adipate Common Name
- Hexanedioic acid, 1,6-dioctyl ester Synonym
- Adipic acid, dioctyl ester Synonym
- Hexanedioic acid, dioctyl ester Synonym
- Dioctyl adipate Synonym
- Di-n-octyl adipate Synonym
- Octyl adipate Synonym
- NSC 16201 Synonym
- Dicaprylyl adipate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 370.57 g/mol | CAS Common Chemistry |
| 370.5740000000003 g/mol | RDKit | |
| 370.574 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dioctyl_adipate | CAS Common Chemistry |
| Boiling Point | 214 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H42O4/c1-3-5-7-9-11-15-19-25-21(23)17-13-14-18-22(24)26-20-16-12-10-8-6-4-2/h3-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NEHDRDVHPTWWFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.49 °C | CAS Common Chemistry |
| Name | Dioctyl adipate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 6.354200000000008 | RDKit |
| 6.3542 | RDKit | |
| Molar Refractivity | 107.13800000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 370.308309824 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 370.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H42O4.
