≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light 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 | CCC(CC)NC1=CC(=C(C=C1)C)C |
|---|---|
| IUPAC Name | 3,4-dimethyl-N-pentan-3-ylaniline |
| InChIKey | ZOTRFGNOTDLOAU-UHFFFAOYSA-N |
| INCHI | 1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3 |
| Isomeric SMILES | CCC(CC)NC1=CC(=C(C=C1)C)C |
| PubChem CID | 91984 |
| Molecular Weight | 191.31 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Xylenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | o-Xylenes |
| Alternative Parents | Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | O-xylene - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Secondary amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. |
| External Descriptors | Not available |
| Molecular Weight | 191.310 g/mol |
|---|---|
| XLogP3 | 5.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Exact Mass | 191.167 Da |
| Monoisotopic Mass | 191.167 Da |
| Topological Polar Surface Area | 12.000 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 151.000 |
| 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 |
