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Molecule
1-Ethyl Hexanedioate
CAS: 626-86-8 · C8H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-86-8
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
626-86-8
SMILES
CCOC(=O)CCCCC(=O)O
InChI Key
UZNLHJCCGYKCIL-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
Names and Synonyms
- 1-Ethyl Hexanedioate Synonym
- Hexanedioic acid, 1-ethyl ester Synonym
- Adipic acid, monoethyl ester Synonym
- Hexanedioic acid, monoethyl ester Synonym
- Adipic acid, ethyl ester Synonym
- 1-Ethyl hexanedioate Synonym
- Monoethyl adipate Synonym
- Ethyl hydrogen adipate Synonym
- Monoethyl hexanedioate Synonym
- Ethyl hydrogen hexanedioate Synonym
- 1,4-Butanedicarboxylic acid monoethyl ester Synonym
- NSC 8877 Synonym
- 6-Ethoxy-6-oxohexanoic acid Synonym
- 1,6-Hexandioic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=UZNLHJCCGYKCIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29 °C | CAS Common Chemistry |
| Name | 1-Ethyl hexanedioate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 1.1945000000000001 | RDKit |
| 1.1945 | RDKit | |
| Molar Refractivity | 42.73680000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 174.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
