Basic information
- CAS
66332-77-2- Standard SMILES
COc1ccccc1OC(=O)C(C)c1ccc(CC(C)C)cc1- InChIKey
FVRWRGBTEHAPDI-UHFFFAOYSA-N- Molecular formula
- C20H24O3
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.17254462
Overview
Ibuprofen guaiacol ester is a monoterpenoid.
Names & identifiers
- Preferred name
- 2-Methoxyphenyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
- IUPAC
- (2-methoxyphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate
- English name
- Metoxibutropate
- Molecular formula
- C20H24O3
- Molecular weight
- 312.4
Names & synonyms
MetoxibutropateIbuprofen guaiacol ester66332-77-2MethoxybutropateGuaiacol 4-isobutylhydratropateAF-22590N623MNK8ZBenzeneacetic acid, alpha-methyl-4-(2-methylpropyl)-, 2-methoxyphenyl ester2-methoxyphenyl-alpha-methyl-4-(2-methylpropyl)benzene acetateguaiacol ibuprofen esterRefChem:9100202-Methoxyphenyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
Show more names
Ibuprofen-guaiacol2-Methoxy-2- (4-isobutylphenyl) propionate phenyl ester2-(p-Isobutylphenyl)propionic acid o-methoxyphenyl ester2-(4-ISOBUTYL-PHENYL)-PROPIONIC ACID 2-METHOXY-PHENYL ESTER
266-318-9Flubenil2-Methoxyphenyl 2-(4-isobutylphenyl)propionate2-methoxyphenyl 2-(4-isobutylphenyl)propanoate(2-methoxyphenyl) 2-[4-(2-methylpropyl)phenyl]propanoate2-METHOXYPHENYL 2-[4-(2-METHYLPROPYL)PHENYL]PROPANOATEAF 2259; Methoxybutropate; MetoxibutropateEINECS 266-318-9
Database identifiers
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 358
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 413.21 °C · 413.21°C (rough estimate)
- Density
- 1.0591 · 1.0591 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- form
- Oil
- color
- Colorless to light yellow
- FDA UNII
- 0 N623MNK8Z · 0N623MNK8Z
Chemistry & industry
Applications
DescriptionAF-2259 is a guaiacol ester derivative of ibuprofen with comparable antiinflammatory potency but greater gastrointestinal tolerance. It is also reported to be effective in ameliorating symptoms due to common colds and influenza.
Suppliers4 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海藜筠生物科技有限公司13119135307
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Ibuprofen guaiacol ester is a monoterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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