Back to Search
Molecule
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
Identifiers
CAS Registry Number
141-28-6
SMILES
CCOC(=O)CCCCC(=O)OCC
InChI Key
VIZORQUEIQEFRT-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
Names and Synonyms
- Diethyl Adipate Common Name
- Hexanedioic acid, 1,6-diethyl ester Synonym
- Adipic acid, diethyl ester Synonym
- Hexanedioic acid, diethyl ester Synonym
- Diethyl adipate Synonym
- Ethyl adipate Synonym
- Ethyl δ-carboethoxyvalerate Synonym
- Diethyl hexanedioate Synonym
- NSC 19160 Synonym
- NSC 3363 Synonym
- Crodamol SE-LQ-(JP) Synonym
- 1,6-Diethyl hexanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0076 g/cm3 @ 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.673 | RDKit |
| Molar Refractivity | 51.73400000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 202.25 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O4.
