for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | CCCC(C)C#C |
|---|---|
| IUPAC Name | 3-methylhex-1-yne |
| InChIKey | OPZULQHRFNTFFZ-UHFFFAOYSA-N |
| INCHI | 1S/C7H12/c1-4-6-7(3)5-2/h2,7H,4,6H2,1,3H3 |
| Isomeric SMILES | CCCC(C)C#C |
| WGK Germany | 3 |
| UN Number | 1993 |
| Packing Group | II |
| Molecular Weight | 96.17 |
| Reaxy-Rn | 1098327 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098327&ln= |
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 | Acetylides |
| Class | Not available |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acetylides |
| Alternative Parents | Terminal alkynes Unsaturated aliphatic hydrocarbons |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetylide - Monosubstituted alkyne - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Alkyne - Acyclic acetylene - Acetylene - Hydrocarbon - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acetylides. These are compounds arising by replacement of one or both hydrogen atoms of acetylene (ethyne) by a metal or other cationic group. E.g. NaC#CH monosodium acetylide. By extension, analogous compounds derived from terminal acetylenes, RC#CH. The class is limited here to derivatives of acetylene where the hydrogen atom is replaced with an element with similar or lower electronegativity that carbon. |
| External Descriptors | Not available |
| Flash Point(°F) | 5 °F |
|---|---|
| Flash Point(°C) | -15 °C |
| Boil Point(°C) | ~85° C at 760 mmHg (Predicted) |
| Molecular Weight | 96.170 g/mol |
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Exact Mass | 96.0939 Da |
| Monoisotopic Mass | 96.0939 Da |
| Topological Polar Surface Area | 0.000 Ų |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Complexity | 73.300 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
