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Molecule
Di-N-Octyl Maleate
CAS: 2915-53-9 · C20H36O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2915-53-9
- Molecular Formula
- C20H36O4
- Molecular Mass
- 340.50 g/mol
Identifiers
CAS Registry Number
2915-53-9
SMILES
CCCCCCCCOC(=O)/C=CC(=O)OCCCCCCCC
InChI Key
TVWTZAGVNBPXHU-NXVVXOECSA-N
InChI
InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15-
Names and Synonyms
- Di-N-Octyl Maleate Synonym
- 2-Butenedioic acid (2Z)-, 1,4-dioctyl ester Synonym
- Maleic acid, dioctyl ester Synonym
- 2-Butenedioic acid (Z)-, dioctyl ester Synonym
- 2-Butenedioic acid (2Z)-, dioctyl ester Synonym
- Dioctyl maleate Synonym
- Di-n-octyl maleate Synonym
- Bis(1-octyl) maleate Synonym
- Bernel Ester DCM Synonym
- Dicapryryl maleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.50 g/mol | CAS Common Chemistry |
| 340.5040000000002 g/mol | RDKit | |
| 340.504 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCC)C=CC(=O)OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15- | CAS Common Chemistry |
| InChI Key | InChIKey=TVWTZAGVNBPXHU-NXVVXOECSA-N | CAS Common Chemistry |
| Name | Di-n-octyl maleate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 5.350000000000006 | RDKit |
| 5.35 | RDKit | |
| Molar Refractivity | 97.81000000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 340.261359632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 340.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H36O4.
