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Molecule
Diethyl Suberate
CAS: 2050-23-9 · C12H22O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2050-23-9
- Molecular Formula
- C12H22O4
- Molecular Mass
- 230.30 g/mol
Identifiers
CAS Registry Number
2050-23-9
SMILES
CCOC(=O)CCCCCCC(=O)OCC
InChI Key
PEUGOJXLBSIJQS-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O4/c1-3-15-11(13)9-7-5-6-8-10-12(14)16-4-2/h3-10H2,1-2H3
Names and Synonyms
- Diethyl Suberate Synonym
- Octanedioic acid, 1,8-diethyl ester Synonym
- Suberic acid, diethyl ester Synonym
- Octanedioic acid, diethyl ester Synonym
- Diethyl suberate Synonym
- Diethyl octanedioate Synonym
- NSC 62701 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.304 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 |
| 52.6 Ų | RDKit | |
| LogP | 2.4532000000000007 | RDKit |
| 2.4532 | RDKit | |
| Molar Refractivity | 60.968000000000046 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 230.151809184 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
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MW = 230.30 g/mol. Edit any field — others recompute live.
Related
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