≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Argon charged Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC1=CC=C(C=C1)CCCCN |
|---|---|
| IUPAC Name | 4-(4-methoxyphenyl)butan-1-amine |
| InChIKey | USDPTYHOEKPQAN-UHFFFAOYSA-N |
| INCHI | 1S/C11H17NO/c1-13-11-7-5-10(6-8-11)4-2-3-9-12/h5-8H,2-4,9,12H2,1H3 |
| Isomeric SMILES | COC1=CC=C(C=C1)CCCCN |
| Alternate CAS | 72457-26-2 |
| Molecular Weight | 179.26 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylbutylamines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylbutylamines |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Anisoles Aralkylamines Alkyl aryl ethers Monoalkylamines Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenylbutylamine - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Aralkylamine - Alkyl aryl ether - Ether - Primary amine - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. |
| External Descriptors | Not available |
| Molecular Weight | 179.260 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 179.131 Da |
| Monoisotopic Mass | 179.131 Da |
| Topological Polar Surface Area | 35.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 119.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
A2606250