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Dimethyl Suberate
CAS: 1732-09-8 | C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1732-09-8
Molecular Formula:
C10H18O4
Molecular Mass:
202.25 g/mol
Names and Synonyms:
Dimethyl Suberate
Octanedioic acid, 1,8-dimethyl ester
Suberic acid, dimethyl ester
Octanedioic acid, dimethyl ester
Dimethyl octanedioate
Dimethyl suberate
Dimethyl 1,8-octanedioate
Identifiers:
SMILES:
COC(=O)CCCCCCC(=O)OC
InChI:
InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3
Key Properties
Boiling Point
268 °C
CAS Common Chemistry
Melting Point
-3.1 °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 | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| 202.120509056 g/mol | RDKit | |
| Boiling Point | 268 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNLCRJXCNQABMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3.1 °C | CAS Common Chemistry |
| Name | Dimethyl suberate | 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 | 1.6729999999999998 | RDKit |
| Molar Refractivity | 51.73400000000004 | RDKit |
