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1-Ethyl Heptanedioate
CAS: 33018-91-6 | C9H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33018-91-6
Molecular Formula:
C9H16O4
Molecular Mass:
188.22 g/mol
Names and Synonyms:
1-Ethyl Heptanedioate
Heptanedioic acid, 1-ethyl ester
Pimelic acid, monoethyl ester
Heptanedioic acid, monoethyl ester
Pimelic acid, ethyl ester
1-Ethyl heptanedioate
Monoethyl heptanedioate
Monoethyl pimelate
Ethyl hydrogen pimelate
7-Ethoxy-7-oxoheptanoic acid
Identifiers:
SMILES:
CCOC(=O)CCCCCC(=O)O
InChI:
InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
Key Properties
Boiling Point
182 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
10 °C
CAS Common Chemistry
Density
0.99 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 | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.104858992 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9929 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 182 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NQYXFXWKKYGBNL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 10 °C | CAS Common Chemistry |
| Name | 1-Ethyl heptanedioate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| LogP | 1.5846 | RDKit |
| Molar Refractivity | 47.35380000000002 | RDKit |
