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Molecule
Hexanedioic Acid, 3-Oxo-, 1,6-Dimethyl Ester
CAS: 5457-44-3 · C8H12O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5457-44-3
- Molecular Formula
- C8H12O5
- Molecular Mass
- 188.18 g/mol
Identifiers
CAS Registry Number
5457-44-3
SMILES
COC(=O)CCC(=O)CC(=O)OC
InChI Key
CMGTZMRSJJKAPM-UHFFFAOYSA-N
InChI
InChI=1S/C8H12O5/c1-12-7(10)4-3-6(9)5-8(11)13-2/h3-5H2,1-2H3
Names and Synonyms
- Hexanedioic Acid, 3-Oxo-, 1,6-Dimethyl Ester Systematic Name
- Hexanedioic acid, 3-oxo-, 1,6-dimethyl ester Synonym
- Hexanedioic acid, 3-oxo-, dimethyl ester Synonym
- Dimethyl 3-oxohexanedioate Synonym
- Dimethyl 3-oxoadipate Synonym
- Dimethyl β-ketoadipate Synonym
- NSC 24878 Synonym
- 3-Oxoadipic acid dimethyl ester Synonym
- 1,6-Dimethyl 3-oxohexanedioate Synonym
- 3-Ketohexanedioic acid dimethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.17899999999997 g/mol | RDKit | |
| 188.179 g/mol | RDKit | |
| 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 |
| 0.0718 | RDKit | |
| Molar Refractivity | 42.890000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| 0.62 | chempirical lib | |
| Exact Mass | 188.068473484 g/mol | RDKit |
| Boiling Point | 122 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 188.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12O5.
