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1,12-Dimethyl Dodecanedioate
CAS: 1731-79-9 | C14H26O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1731-79-9
Molecular Formula:
C14H26O4
Molecular Mass:
258.36 g/mol
Names and Synonyms:
1,12-Dimethyl Dodecanedioate
Dodecanedioic acid, 1,12-dimethyl ester
Dodecanedioic acid, dimethyl ester
1,12-Dimethyl dodecanedioate
Dimethyl dodecanedioate
Dimethyl 1,12-dodecanedioate
Dimethyl 1,10-decanedicarboxylate
1,10-Decanedicarboxylic acid dimethyl ester
Dimethyl decamethylenedicarboxylate
DMD 2
NSC 118878
Identifiers:
SMILES:
COC(=O)CCCCCCCCCCC(=O)OC
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
Key Properties
Boiling Point
17.5-17.7 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
31.9 °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 | 258.36 g/mol | CAS Common Chemistry |
| 258.3579999999999 g/mol | RDKit | |
| 258.183109312 g/mol | RDKit | |
| Boiling Point | 17.5-17.7 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.2334000000000023 | RDKit |
| Molar Refractivity | 70.20200000000006 | RDKit |
