2-Butyne-1,4-diol - ≥98% , CAS No.110-65-6

CAS: 110-65-6 Cat. No.: B103672 Molecular Weight: 86.09 Beilstein Registry Number: 1071237 EC Number: 203-788-6

GRADE & PURITY ≥98%

Synonyms

1,4-Dihydroxy-2-butyne | 1,4Dihydroxy-2-butyne | AXH202FPQM | InChI=1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H | 1,4-Butinodiol [Spanish] | 2-butyne-l,4-diol | Agrisynth B3D | BRN 1071237 | EN300-19323 | 2-Butin-1,4-diol [Czech] | 1,4-BUTYNEDIOL [HSDB] | 4-01-00-02

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

1, 4-Dihydroxy-2-butyne | 1, 4Dihydroxy-2-butyne | AXH202FPQM | InChI=1/C4H6O2/c5-3-1-2-4-6/h5-6H, 3-4H | 1, 4-Butinodiol [Spanish] | 2-butyne-l, 4-diol | Agrisynth B3D | BRN 1071237 | EN300-19323 | 2-Butin-1, 4-diol [Czech] | 1, 4-BUTYNEDIOL [HSDB] | 4-01-00-02

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

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: 504751563
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751563
• Canonical Smiles: C(C#CCO)O
• IUPAC Name: but-2-yne-1,4-diol
• InChIKey: DLDJFQGPPSQZKI-UHFFFAOYSA-N
• INCHI: 1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2
• Isomeric SMILES: C(C#CCO)O
• WGK Germany: 3
• RTECS: ES0525000
• UN Number: 2716
• Packing Group: III
• Molecular Weight: 86.09
• Beilstein: 1071237
• Reaxy-Rn: 1071237
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071237&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• External Descriptors: a small molecule

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: Soluble in water, methanol and ethanol, insoluble in ether, benzene and chloroform.
• Sensitivity: Moisture & air sensitive
• Refractive Index: 1.48
• Flash Point(°F): 305.6 °F
• Flash Point(°C): 152℃
• Boil Point(°C): 238°C
• Melt Point(°C): 58°C
• Molecular Weight: 86.090 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 86.0368 Da
• Monoisotopic Mass: 86.0368 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 66.000
• 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

References

1. Changzhen Wang, Xueqing Hai, Jia Li, Yupeng Liu, Xiaosheng Yu, Yongxiang Zhao.  (2023)  Investigation of Ni–Cu-acid multifunctional synergism in NiCu-phyllosilicate catalysts toward the 1,4-butynediol hydrogenation to 1,4-butanediol.  DALTON TRANSACTIONS,  52  (47): (17981-17992).  [PMID:37982647] [10.1039/D3DT03076H]

2. Lingqi Huang, Kecheng Hu, Ganggang Ye, Zhibin Ye.  (2021)  Highly selective semi-hydrogenation of alkynes with a Pd nanocatalyst modified with sulfide-based solid-phase ligands.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2021.111535]

3. Jia Daikun, Yang Jianxiao, He Jiyu, Li Xiangmei, Yang Rongjie.  (2020)  Melamine-based polyol containing phosphonate and alkynyl groups and its application in rigid polyurethane foam.  JOURNAL OF MATERIALS SCIENCE,  56  (1): (870-885).  [PMID:] [10.1007/s10853-020-05266-2]

4. Kaixuan Yang, Xiao Chen, Lei Wang, Liangliang Zhang, Shaohua Jin, Changhai Liang.  (2017)  SBA-15-Supported Metal Silicides Prepared by Chemical Vapor Deposition as Efficient Catalysts Towards the Semihydrogenation of Phenylacetylene.  ChemCatChem,  9  (7): (1337-1342).  [PMID:] [10.1002/cctc.201601653]

5. Run Wang, Yiying Pang, Shibing Wu, Chenyang Jin, Xilong Yan, Yang Li, Ligong Chen, Bowei Wang.  (2024)  Internal electric fields tailored by in-situ assembled frustrated Lewis pairs with covalent organic framework.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2024.115896]

6. Yongguang Bu, Wenjing Yu, Qiang Yang, Wenkai Zhang, Qingyu Sun, Wensu Wu, Peixin Cui, Chao Wang, Guandao Gao.  (2024)  Membraneless Electrochemical Synthesis Strategy toward Nitrate-to-Ammonia Conversion.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:38953681] [10.1021/acs.est.4c02445]

7. Cheng-Long Li, Rui-Ping Zhang, Lu Hou, An-Hui Lu.  (2025)  Pd Supported on Surface Sulfur-Doped Mesoporous Monolithic Carbon to Boost Semihydrogenation of Alkynols.  ChemCatChem,      [PMID:] [10.1002/cctc.202501282]

8. Yun Fang, Yong Yan, Xiayan Wang, Guangsheng Guo.  (2025)  Bimetallic PdCu nanohybrid sheets for enhanced electrocatalytic selective semi-hydrogenation of alkynols.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.164620]