Back to Search
Di-N-Octyl Maleate
CAS: 2915-53-9 | C20H36O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2915-53-9
Molecular Formula:
C20H36O4
Molecular Mass:
340.50 g/mol
Names and Synonyms:
Di-N-Octyl Maleate
2-Butenedioic acid (2Z)-, 1,4-dioctyl ester
Maleic acid, dioctyl ester
2-Butenedioic acid (Z)-, dioctyl ester
2-Butenedioic acid (2Z)-, dioctyl ester
Dioctyl maleate
Di-n-octyl maleate
Bis(1-octyl) maleate
Bernel Ester DCM
Dicapryryl maleate
Identifiers:
SMILES:
CCCCCCCCOC(=O)/C=CC(=O)OCCCCCCCC
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-
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 | 340.50 g/mol | CAS Common Chemistry |
| 340.5040000000002 g/mol | RDKit | |
| 340.261359632 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 |
| LogP | 5.350000000000006 | RDKit |
| Molar Refractivity | 97.81000000000007 | RDKit |
