3-Butyn-1-ol - ≥97% , CAS No.927-74-2

CAS: 927-74-2 Cat. No.: B106249 Molecular Weight: 70.09 Beilstein Registry Number: 773710 EC Number: 213-161-9

GRADE & PURITY ≥97%

Synonyms

AI3-25453 | bmse000362 | HC.$.CCH2CH2OH | 3-Butyne-1-ol | AKOS000121102 | F0001-2231 | NSC 9708 | EINECS 213-161-9 | but-3-yne-1-ol | BCP33461 | 3-Butynyl alcohol | 4-01-00-02219 (Beilstein Handbook Reference) | MFCD00002955 | But-3-yn-1-ol | 4-hydroxy-bu

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

The enthalpies of combustion and vaporization of 3-butyn-1-ol is measured by static bomb combustion calorimetry and correlation gas chromatography techniques.

Specifications

Synonyms

AI3-25453 | bmse000362 | HC.$.CCH2CH2OH | 3-Butyne-1-ol | AKOS000121102 | F0001-2231 | NSC 9708 | EINECS 213-161-9 | but-3-yne-1-ol | BCP33461 | 3-Butynyl alcohol | 4-01-00-02219 (Beilstein Handbook Reference) | MFCD00002955 | But-3-yn-1-ol | 4-hydroxy-bu

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752462
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752462
• Canonical Smiles: C#CCCO
• IUPAC Name: but-3-yn-1-ol
• InChIKey: OTJZCIYGRUNXTP-UHFFFAOYSA-N
• INCHI: 1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
• Isomeric SMILES: C#CCCO
• WGK Germany: 3
• RTECS: ES0710000
• UN Number: 1986
• Molecular Weight: 70.09
• Beilstein: 773710
• Reaxy-Rn: 773710
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=773710&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Acetylides

• Kingdom: Organic compounds
• Superclass: Acetylides
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetylides
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acetylide - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - 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: terminal acetylenic compound - butyn-1-ols

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: Miscible with alcohols and organic solvents. Immiscible with aliphatic hydrocarbon solvents.
• Sensitivity: Light sensitive
• Refractive Index: 1.4397-1.4417
• Flash Point(°F): 96.8 °F
• Flash Point(°C): 36℃
• Boil Point(°C): 128.8°C
• Melt Point(°C): -63.6°C
• Molecular Weight: 70.090 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 70.0419 Da
• Monoisotopic Mass: 70.0419 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 47.900
• 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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