Back to Search
Molecule
2-Ethylhexyl Trans-4-Methoxycinnamate
CAS: 83834-59-7 · C18H26O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83834-59-7
- Molecular Formula
- C18H26O3
- Molecular Mass
- 290.40 g/mol
Identifiers
CAS Registry Number
83834-59-7
SMILES
CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1
InChI Key
YBGZDTIWKVFICR-JLHYYAGUNA-N
InChI
InChI=1/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
Names and Synonyms
- 2-Ethylhexyl Trans-4-Methoxycinnamate Synonym
- 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester, (2E)- Synonym
- 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester, (E)- Synonym
- 2-Ethylhexyl trans-4-methoxycinnamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.40 g/mol | CAS Common Chemistry |
| 290.403 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(CC)CCCC)C=CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=YBGZDTIWKVFICR-JLHYYAGUNA-N | CAS Common Chemistry |
| Name | 2-Ethylhexyl trans-4-methoxycinnamate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 4.468000000000004 | RDKit |
| 4.468 | RDKit | |
| 4.42 | chempirical lib | |
| Molar Refractivity | 86.29300000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 290.18819469199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 290.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H26O3.
