2-Methyl-3-butyn-2-ol - ≥98% , CAS No.115-19-5

CAS: 115-19-5 Cat. No.: M107736 Molecular Weight: 84.12 Beilstein Registry Number: 635746 EC Number: 204-070-5

GRADE & PURITY ≥98%

Synonyms

3-Methyl-butin-(1)-ol-(3) [German] | 3-methyl-3-hydroxy-1-butyne | Q209427 | 2-methylbutan-3-yn-2-ol | 3-methyl-1-butin-3-ol | EC 204-070-5 | EN300-60208 | InChI=1/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H | 2-Methyl-3-butyn-2-ol, purum, >=99.0% (GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

2-Methyl-3-butyn-2-ol (MBY) is used as a precursor in the Mannich reaction and can undergo selective semihydrogenation to produce fine chemicals.

Specifications

Synonyms

3-Methyl-butin-(1)-ol-(3) [German] | 3-methyl-3-hydroxy-1-butyne | Q209427 | 2-methylbutan-3-yn-2-ol | 3-methyl-1-butin-3-ol | EC 204-070-5 | EN300-60208 | InChI=1/C5H8O/c1-4-5(2, 3)6/h1, 6H, 2-3H | 2-Methyl-3-butyn-2-ol, purum, >=99.0% (GC)

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180739
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180739
• Canonical Smiles: CC(C)(C#C)O
• IUPAC Name: 2-methylbut-3-yn-2-ol
• InChIKey: CEBKHWWANWSNTI-UHFFFAOYSA-N
• INCHI: 1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3
• Isomeric SMILES: CC(C)(C#C)O
• WGK Germany: 1
• RTECS: ES0810000
• UN Number: 1987
• Packing Group: I
• Molecular Weight: 84.12
• Beilstein: 635746
• Reaxy-Rn: 635746
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635746&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Ynones

• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Fully miscible.
• Refractive Index: 1.42
• Flash Point(°F): 68 °F
• Flash Point(°C): 22 °C
• Boil Point(°C): 104°C
• Melt Point(°C): 2.6°C
• Molecular Weight: 84.120 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 84.0575 Da
• Monoisotopic Mass: 84.0575 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 83.400
• 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

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