Back to Search
Diethyl Suberate
CAS: 2050-23-9 | C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2050-23-9
Molecular Formula:
C12H22O4
Molecular Mass:
230.30 g/mol
Names and Synonyms:
Diethyl Suberate
Octanedioic acid, 1,8-diethyl ester
Suberic acid, diethyl ester
Octanedioic acid, diethyl ester
Diethyl suberate
Diethyl octanedioate
NSC 62701
Identifiers:
SMILES:
CCOC(=O)CCCCCCC(=O)OCC
InChI:
InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3
Key Properties
Boiling Point
282.6 °C
CAS Common Chemistry
Melting Point
5.9 °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 | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.151809184 g/mol | RDKit | |
| Boiling Point | 282.6 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CCCCCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PEUGOJXLBSIJQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.9 °C | CAS Common Chemistry |
| Name | Diethyl suberate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 2.4532000000000007 | RDKit |
| Molar Refractivity | 60.968000000000046 | RDKit |
