Back to Search
1-Ethyl Hexanedioate
CAS: 626-86-8 | C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-86-8
Molecular Formula:
C8H14O4
Molecular Mass:
174.20 g/mol
Names and Synonyms:
1-Ethyl Hexanedioate
Hexanedioic acid, 1-ethyl ester
Adipic acid, monoethyl ester
Hexanedioic acid, monoethyl ester
Adipic acid, ethyl ester
1-Ethyl hexanedioate
Monoethyl adipate
Ethyl hydrogen adipate
Monoethyl hexanedioate
Ethyl hydrogen hexanedioate
1,4-Butanedicarboxylic acid monoethyl ester
NSC 8877
6-Ethoxy-6-oxohexanoic acid
1,6-Hexandioic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CCCCC(=O)O
InChI:
InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
Key Properties
Boiling Point
285 °C
CAS Common Chemistry
Melting Point
29 °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 | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| 174.089208928 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 |
| LogP | 1.1945000000000001 | RDKit |
| Molar Refractivity | 42.73680000000001 | RDKit |
