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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
Names and Synonyms:
2-Ethylhexyl Trans-4-Methoxycinnamate
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester, (2E)-
2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester, (E)-
2-Ethylhexyl trans-4-methoxycinnamate
Identifiers:
SMILES:
CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1
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+
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 | 290.40 g/mol | CAS Common Chemistry |
| 290.403 g/mol | RDKit | |
| 290.18819469199997 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 |
| Molar Refractivity | 86.29300000000006 | RDKit |
