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Molecule
Amiloxate
CAS: 71617-10-2 · C15H20O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71617-10-2
- Molecular Formula
- C15H20O3
- Molecular Mass
- 248.32 g/mol
Identifiers
CAS Registry Number
71617-10-2
SMILES
COc1ccc(C=CC(=O)OCCC(C)C)cc1
InChI Key
UBNYRXMKIIGMKK-UHFFFAOYSA-N
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
Names and Synonyms
- Amiloxate Synonym
- 2-Propenoic acid, 3-(4-methoxyphenyl)-, 3-methylbutyl ester Synonym
- 4-Methoxycinnamic acid isoamyl ester Synonym
- Isoamyl p-methoxycinnamate Synonym
- Neo Heliopan E 1000 Synonym
- Isopentyl 4-methoxycinnamate Synonym
- Neo Heliopan 1000 Synonym
- Isoamyl 4-methoxycinnamate Synonym
- Amiloxate Synonym
- E 1000 Synonym
- Isoamyl methoxycinnamate Synonym
- 4-Methoxycinnamic acid 2-isoamyl ester Synonym
- NSC 408332 Synonym
- Isopentyl p-methoxycinnamate Synonym
- 4-Methoxycinnamic acid isopentyl ester Synonym
- 3-Methylbutyl 3-(4-methoxyphenyl)prop-2-enoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.32 g/mol | CAS Common Chemistry |
| 248.32199999999995 g/mol | RDKit | |
| 248.322 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 |
| 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 |
| 3.2977 | RDKit | |
| 3.25 | chempirical lib | |
| Molar Refractivity | 72.44200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 248.1412445 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
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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 = 248.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H20O3.
