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Molecule
1-Ethyl Heptanedioate
CAS: 33018-91-6 · C9H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33018-91-6
- Molecular Formula
- C9H16O4
- Molecular Mass
- 188.22 g/mol
Identifiers
CAS Registry Number
33018-91-6
SMILES
CCOC(=O)CCCCCC(=O)O
InChI Key
NQYXFXWKKYGBNL-UHFFFAOYSA-N
InChI
InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
Names and Synonyms
- 1-Ethyl Heptanedioate Systematic Name
- Heptanedioic acid, 1-ethyl ester Synonym
- Pimelic acid, monoethyl ester Synonym
- Heptanedioic acid, monoethyl ester Synonym
- Pimelic acid, ethyl ester Synonym
- 1-Ethyl heptanedioate Synonym
- Monoethyl heptanedioate Synonym
- Monoethyl pimelate Synonym
- Ethyl hydrogen pimelate Synonym
- 7-Ethoxy-7-oxoheptanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.22 g/mol | CAS Common Chemistry |
| 188.22299999999998 g/mol | RDKit | |
| 188.223 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9929 g/cm3 @ 20 °C | 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 |
| 63.6 Ų | RDKit | |
| LogP | 1.5846 | RDKit |
| Molar Refractivity | 47.35380000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 188.104858992 g/mol | RDKit |
| Boiling Point | 182 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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 = 188.22 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H16O4.
