Back to Search
2-Ethylhexyl Maleate
CAS: 7423-42-9 | C12H20O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7423-42-9
Molecular Formula:
C12H20O4
Molecular Mass:
228.29 g/mol
Names and Synonyms:
2-Ethylhexyl Maleate
2-Butenedioic acid (2Z)-, 1-(2-ethylhexyl) ester
Maleic acid, 2-ethylhexyl ester
2-Butenedioic acid (Z)-, mono(2-ethylhexyl) ester
2-Butenedioic acid (2Z)-, mono(2-ethylhexyl) ester
Mono(2-ethylhexyl) maleate
2-Ethylhexyl maleate
2-Ethylhexyl hydrogen maleate
Monooctyl maleate
Identifiers:
SMILES:
CCCCC(CC)COC(=O)/C=CC(=O)O
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-
Key Properties
Boiling Point
156 °C @ Press: 0.7 Torr
CAS Common Chemistry
Density
0.94 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 | 228.29 g/mol | CAS Common Chemistry |
| 228.28799999999998 g/mol | RDKit | |
| 228.13615912 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9437 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 156 °C @ Press: 0.7 Torr | 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 |
| LogP | 2.3868 | RDKit |
| Molar Refractivity | 61.04080000000003 | RDKit |
