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Dioctyl Adipate
CAS: 123-79-5 | C22H42O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-79-5
Molecular Formula:
C22H42O4
Molecular Mass:
370.57 g/mol
Names and Synonyms:
Dioctyl Adipate
Hexanedioic acid, 1,6-dioctyl ester
Adipic acid, dioctyl ester
Hexanedioic acid, dioctyl ester
Dioctyl adipate
Di-n-octyl adipate
Octyl adipate
NSC 16201
Dicaprylyl adipate
Identifiers:
SMILES:
CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
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
Key Properties
Boiling Point
214 °C
CAS Common Chemistry
Melting Point
7.49 °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 | 370.57 g/mol | CAS Common Chemistry |
| 370.5740000000003 g/mol | RDKit | |
| 370.308309824 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 |
| LogP | 6.354200000000008 | RDKit |
| Molar Refractivity | 107.13800000000009 | RDKit |
