3-Buten-1-ol - ≥98% , CAS No.627-27-0

CAS: 627-27-0 Cat. No.: B120318 Molecular Weight: 72.11 Beilstein Registry Number: 1633504 EC Number: 210-991-3

GRADE & PURITY ≥98%

Synonyms

hydroxy-3-butene | Allylcarbinol

Storage

Room temperature

Shipped In

Normal

Overview

3-Buten-1-ol is a homoallyl alcohol that can be prepared by the dehydration of 1,4-butanediol using cerium catalyst.The intramolecular hydrogen bonding of 3-buten-1-ol has been studied using FT-IR and 1H NMR spectroscopic data. Its microwave spectrum has been recorded and analyzed.The alkylation reaction of 3-buten-1-ol using titanium-organoaluminum system has been studied. Its gas-phase enthalpy of formation has been reported to be -147.3 ± 1.8kJ mol-1
Employed in a study of the Mn-catalyzed hydrohydrazination of olefins.Also used in a study of the conversion of propargylic acetates to ethers cataylzed by ferric chloride.

Specifications

Synonyms

hydroxy-3-butene | Allylcarbinol

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488184312
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184312
• Canonical Smiles: C=CCCO
• IUPAC Name: but-3-en-1-ol
• InChIKey: ZSPTYLOMNJNZNG-UHFFFAOYSA-N
• INCHI: 1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
• Isomeric SMILES: C=CCCO
• WGK Germany: 3
• Molecular Weight: 72.11
• Beilstein: 1633504
• Reaxy-Rn: 1633504
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633504&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: 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: Soluble in water.
• Refractive Index: 1.421
• Flash Point(°F): 91.4 °F
• Flash Point(°C): 33°C
• Boil Point(°C): 114°C
• Molecular Weight: 72.110 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 72.0575 Da
• Monoisotopic Mass: 72.0575 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 24.800
• 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. Siyuan Jiang, Yufei Liu, Xiaoyu Zou, Min He, Kai Zhang, Guomin Xu, Shuhao Qin.  (2021)  Synthesis and application of new macromolecular hindered phenol antioxidants of polyamide 6.  JOURNAL OF APPLIED POLYMER SCIENCE,  138  (40): (51184).  [PMID:] [10.1002/app.51184]

2. Li Zhang, Dongjian Shi, Yunyun Gao, Tianyang Zhou, Mingqing Chen.  (2020)  Phenylboronic acid-functionalized unimolecular micelles based on a star polyphosphoester random copolymer for tumor-targeted drug delivery.  Polymer Chemistry,  11  (12): (2252-2261).  [PMID:] [10.1039/D0PY00008F]

3. Teng Wang, Tianqi Xu, Hao Yuan, Lang Xu, Ying Cai, Tian Zuo, Wenjing Liu, Jiawen Zhang, Lingmin Yi.  (2025)  Protein-resistant surface coatings formed by mixed polymer brushes of fluorosiloxane and zwitterion.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2025.109560]

4. Miao Dong, Xinrui Lin, Xinyi Liu, Xiaodong Xu, Junhua Chen, Jianxin Yang.  (2025)  BIT-Triazine Acrylate Resins as High-Performance Sustainable Coatings for Marine Antifouling Applications.  ACS Applied Polymer Materials,      [PMID:] [10.1021/acsapm.5c01800]

5. Honglei Wang, Chuhan Sun, Xingui Zhou, Jinshan Yu.  (2026)  Fabrication and oxy-acetylene ablation behavior of Cf/TaC composites from an unsaturated TaC precursor.  CERAMICS INTERNATIONAL,      [PMID:] [10.1016/j.ceramint.2026.01.066]