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3-Methyl-1-penten-4-yn-3-ol - >98.0%(GC), high purity , CAS No.3230-69-1
Basic Description
Synonyms
VBATUBQIYXCZPA-UHFFFAOYSA- | 3-METHYL-1-PENTEN-4-YNE-3-OL | 2H-Pyran-3-carboxylicacid, tetrahydro- | M1312 | 3-methylpent-1-ene-4-yn-3-ol | AKOS005255159 | Orfiril | MFCD01709006 | 3-Methyl-1-penten-4-yn-3-ol | NSC44005 | NSC-44005 | 3-Methyl-pent-4-en-1-
Specifications & Purity
≥98%(GC)
Storage Temp
Protected from light,Argon charged
Shipped In
Normal
Product Description
3-Methyl-1-penten-4-yn-3-ol is an acetylenic alcohol. It reacts with ruthenium vinyl carbene to form a ten-membered η2-olefin coordinated ruthenacycle. The efficiency of different palladium catalysts for the hydrogenation of 3-methyl-1-penten-4-yn-3-ol under continuous-flow liquid-phase conditions has been evaluated. It undergoes allylic rearrangement to form cis and trans isomers of 3-methyl-2-penten-4-yn-l-ol.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
Direct Parent
Ynones
Alternative Parents
Tertiary alcohols Acetylides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Ynone - Tertiary alcohol - Acetylide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488187084
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488187084
IUPAC Name
3-methylpent-1-en-4-yn-3-ol
INCHI
InChI=1S/C6H8O/c1-4-6(3,7)5-2/h1,5,7H,2H2,3H3
InChIKey
VBATUBQIYXCZPA-UHFFFAOYSA-N
Smiles
CC(C=C)(C#C)O
Isomeric SMILES
CC(C=C)(C#C)O
WGK Germany
1
RTECS
SB4950000
UN Number
1987
Packing Group
III
Molecular Weight
96.13
Beilstein
4(1)2309
Reaxy-Rn
1740552
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740552&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Light Sensitive,Air Sensitive
Refractive Index
1.45
Flash Point(°F)
89.6 °F
Flash Point(°C)
32°C(lit.)
Boil Point(°C)
121 °C
Molecular Weight
96.130 g/mol
XLogP3
0.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
96.0575 Da
Monoisotopic Mass
96.0575 Da
Topological Polar Surface Area
20.200 Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
117.000
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
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D2320178