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Molecule
2-Ethylhexyl Maleate
CAS: 7423-42-9 · C12H20O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7423-42-9
- Molecular Formula
- C12H20O4
- Molecular Mass
- 228.29 g/mol
Identifiers
CAS Registry Number
7423-42-9
SMILES
CCCCC(CC)COC(=O)/C=CC(=O)O
InChI Key
IQBLWPLYPNOTJC-FPLPWBNLNA-N
InChI
InChI=1/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7-
Names and Synonyms
- 2-Ethylhexyl Maleate Synonym
- 2-Butenedioic acid (2Z)-, 1-(2-ethylhexyl) ester Synonym
- Maleic acid, 2-ethylhexyl ester Synonym
- 2-Butenedioic acid (Z)-, mono(2-ethylhexyl) ester Synonym
- 2-Butenedioic acid (2Z)-, mono(2-ethylhexyl) ester Synonym
- Mono(2-ethylhexyl) maleate Synonym
- 2-Ethylhexyl maleate Synonym
- 2-Ethylhexyl hydrogen maleate Synonym
- Monooctyl maleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.29 g/mol | CAS Common Chemistry |
| 228.28799999999998 g/mol | RDKit | |
| 228.288 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9437 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=CC(=O)OCC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1/C12H20O4/c1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)/b8-7- | CAS Common Chemistry |
| InChI Key | InChIKey=IQBLWPLYPNOTJC-FPLPWBNLNA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl maleate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 2.3868 | RDKit |
| Molar Refractivity | 61.04080000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.13615912 g/mol | RDKit |
| Boiling Point | 156 °C @ 0.7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 228.29 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O4.
