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Molecule
1,12-Dimethyl Dodecanedioate
CAS: 1731-79-9 · C14H26O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1731-79-9
- Molecular Formula
- C14H26O4
- Molecular Mass
- 258.36 g/mol
Identifiers
CAS Registry Number
1731-79-9
SMILES
COC(=O)CCCCCCCCCCC(=O)OC
InChI Key
IZMOTZDBVPMOFE-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3
Names and Synonyms
- 1,12-Dimethyl Dodecanedioate Synonym
- Dodecanedioic acid, 1,12-dimethyl ester Synonym
- Dodecanedioic acid, dimethyl ester Synonym
- 1,12-Dimethyl dodecanedioate Synonym
- Dimethyl dodecanedioate Synonym
- Dimethyl 1,12-dodecanedioate Synonym
- Dimethyl 1,10-decanedicarboxylate Synonym
- 1,10-Decanedicarboxylic acid dimethyl ester Synonym
- Dimethyl decamethylenedicarboxylate Synonym
- DMD 2 Synonym
- NSC 118878 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.36 g/mol | CAS Common Chemistry |
| 258.3579999999999 g/mol | RDKit | |
| 258.358 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCCCCCCCCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O4/c1-17-13(15)11-9-7-5-3-4-6-8-10-12-14(16)18-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZMOTZDBVPMOFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31.9 °C | CAS Common Chemistry |
| Name | 1,12-Dimethyl dodecanedioate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 3.2334000000000023 | RDKit |
| 3.2334 | RDKit | |
| Molar Refractivity | 70.20200000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 258.183109312 g/mol | RDKit |
| Boiling Point | 17.5-17.7 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 258.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O4.
