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Hexanedioic Acid, 3-Oxo-, 1,6-Dimethyl Ester
CAS: 5457-44-3 | C8H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5457-44-3
Molecular Formula:
C8H12O5
Molecular Mass:
188.18 g/mol
Names and Synonyms:
Hexanedioic Acid, 3-Oxo-, 1,6-Dimethyl Ester
Hexanedioic acid, 3-oxo-, 1,6-dimethyl ester
Hexanedioic acid, 3-oxo-, dimethyl ester
Dimethyl 3-oxohexanedioate
Dimethyl 3-oxoadipate
Dimethyl β-ketoadipate
NSC 24878
3-Oxoadipic acid dimethyl ester
1,6-Dimethyl 3-oxohexanedioate
3-Ketohexanedioic acid dimethyl ester
Identifiers:
SMILES:
COC(=O)CCC(=O)CC(=O)OC
InChI:
InChI=1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3
Key Properties
Boiling Point
122 °C @ Press: 0.5 Torr
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 | 188.18 g/mol | CAS Common Chemistry |
| 188.17899999999997 g/mol | RDKit | |
| 188.068473484 g/mol | RDKit | |
| Boiling Point | 122 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CC(=O)CCC(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CMGTZMRSJJKAPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexanedioic acid, 3-oxo-, 1,6-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 0.07179999999999986 | RDKit |
| Molar Refractivity | 42.890000000000015 | RDKit |
