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Dimethyl Sebacate
CAS: 106-79-6 | C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-79-6
Molecular Formula:
C12H22O4
Molecular Mass:
230.30 g/mol
Names and Synonyms:
Dimethyl Sebacate
Decanedioic acid, 1,10-dimethyl ester
Sebacic acid, dimethyl ester
Decanedioic acid, dimethyl ester
Dimethyl sebacate
Dimethyl octane-1,8-dicarboxylate
Dimethyldecanedioate
Dimethyl decane-1,10-dioate
NSC 9415
Identifiers:
SMILES:
COC(=O)CCCCCCCCC(=O)OC
InChI:
InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
Key Properties
Boiling Point
293 °C @ Press: 154 Torr
CAS Common Chemistry
Melting Point
38 °C
CAS Common Chemistry
Density
0.99 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 | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.151809184 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9944 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 293 °C @ Press: 154 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALOUNLDAKADEEB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | Dimethyl sebacate | 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 |
