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Dimethyl Glutarate
CAS: 1119-40-0 | C7H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-40-0
Molecular Formula:
C7H12O4
Molecular Mass:
160.17 g/mol
Names and Synonyms:
Dimethyl Glutarate
Pentanedioic acid, 1,5-dimethyl ester
Glutaric acid, dimethyl ester
Pentanedioic acid, dimethyl ester
Dimethyl glutarate
Methyl glutarate
Dimethyl pentanedioate
DBE 5
Dimethyl 1,3-propanedicarboxylate
NSC 58578
1,5-Dimethyl pentanedioate
Identifiers:
SMILES:
COC(=O)CCCC(=O)OC
InChI:
InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3
Key Properties
Boiling Point
93.5-94.5 °C @ Press: 13 Torr
CAS Common Chemistry
Melting Point
-42.5 °C
CAS Common Chemistry
Density
1.09 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 | 160.17 g/mol | CAS Common Chemistry |
| 160.169 g/mol | RDKit | |
| 160.073558864 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0876 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 93.5-94.5 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XTDYIOOONNVFMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -42.5 °C | CAS Common Chemistry |
| Name | Dimethyl glutarate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| LogP | 0.5026999999999999 | RDKit |
| Molar Refractivity | 37.883 | RDKit |
