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Diethyl Adipate
CAS: 141-28-6 | C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
141-28-6
Molecular Formula:
C10H18O4
Molecular Mass:
202.25 g/mol
Names and Synonyms:
Diethyl Adipate
Hexanedioic acid, 1,6-diethyl ester
Adipic acid, diethyl ester
Hexanedioic acid, diethyl ester
Diethyl adipate
Ethyl adipate
Ethyl δ-carboethoxyvalerate
Diethyl hexanedioate
NSC 19160
NSC 3363
Crodamol SE-LQ-(JP)
1,6-Diethyl hexanedioate
Identifiers:
SMILES:
CCOC(=O)CCCCC(=O)OCC
InChI:
InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
245 °C
CAS Common Chemistry
Melting Point
-19.8 °C
CAS Common Chemistry
Density
1.01 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 | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| 202.120509056 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0076 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VIZORQUEIQEFRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -19.8 °C | CAS Common Chemistry |
| Name | Diethyl adipate | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 1.673 | RDKit |
| Molar Refractivity | 51.73400000000004 | RDKit |
