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Amiloxate
CAS: 71617-10-2 | C15H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71617-10-2
Molecular Formula:
C15H20O3
Molecular Mass:
248.32 g/mol
Names and Synonyms:
Amiloxate
2-Propenoic acid, 3-(4-methoxyphenyl)-, 3-methylbutyl ester
4-Methoxycinnamic acid isoamyl ester
Isoamyl p-methoxycinnamate
Neo Heliopan E 1000
Isopentyl 4-methoxycinnamate
Neo Heliopan 1000
Isoamyl 4-methoxycinnamate
Amiloxate
E 1000
Isoamyl methoxycinnamate
4-Methoxycinnamic acid 2-isoamyl ester
NSC 408332
Isopentyl p-methoxycinnamate
4-Methoxycinnamic acid isopentyl ester
3-Methylbutyl 3-(4-methoxyphenyl)prop-2-enoate
Identifiers:
SMILES:
COc1ccc(C=CC(=O)OCCC(C)C)cc1
InChI:
InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3
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 | 248.32 g/mol | CAS Common Chemistry |
| 248.32199999999995 g/mol | RDKit | |
| 248.1412445 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Amiloxate | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCC(C)C)C=CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBNYRXMKIIGMKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isoamyl p-methoxycinnamate | CAS Common Chemistry |
| Amiloxate | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.2977000000000025 | RDKit |
| Molar Refractivity | 72.44200000000004 | RDKit |
