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Molecule
Dimethyl Suberate
CAS: 1732-09-8 · C10H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1732-09-8
- Molecular Formula
- C10H18O4
- Molecular Mass
- 202.25 g/mol
Identifiers
CAS Registry Number
1732-09-8
SMILES
COC(=O)CCCCCCC(=O)OC
InChI Key
LNLCRJXCNQABMV-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h3-8H2,1-2H3
Names and Synonyms
- Dimethyl Suberate Synonym
- Octanedioic acid, 1,8-dimethyl ester Synonym
- Suberic acid, dimethyl ester Synonym
- Octanedioic acid, dimethyl ester Synonym
- Dimethyl octanedioate Synonym
- Dimethyl suberate Synonym
- Dimethyl 1,8-octanedioate 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 | |
| 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 |
| 52.6 Ų | RDKit | |
| LogP | 1.6729999999999998 | RDKit |
| 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
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MW = 202.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O4.
