4-Hydroxy-2-butanone - ≥95% , CAS No.590-90-9

CAS: 590-90-9 Cat. No.: H106330 분자식: C₄H₈O₂ 분자량: 88.11 Beilstein Registry Number: 1421 EC 번호: 209-693-6

GRADE & PURITY ≥95%

Synonyms

3-Oxobutanol | CHEBI:41268 | 1d7j | FT-0618625 | 1-hydroxy-3-butanone | 4-oxidanylbutan-2-one | EN300-84982 | H0584 | 2-Butanone, 4-hydroxy- | AI3-11747 | EC 209-693-6 | 4-Hydroxy-2-butanone | CH3C(O)CH2CH2OH | FT-0625744 | SY002849 | 3-Ketobutan-1-ol | 3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

개요

It is an important pharmaceutical intermediate. Gas phase reaction of the OH radicals with 4-hydroxy-2-butanone has been investigated by absolute rate method.
4-Hydroxy-2-butanone has been used in the synthesis of: 3-buten-2-one via dehydration over anatase-TiO2 catalyst; 4-methyl-5-hydroxymethylthiazole; (±)-lineatin; mevalonic acid lactone; verrucarin; β-hydroxylactones

Specifications

동의어

3-Oxobutanol | CHEBI:41268 | 1d7j | FT-0618625 | 1-hydroxy-3-butanone | 4-oxidanylbutan-2-one | EN300-84982 | H0584 | 2-Butanone, 4-hydroxy- | AI3-11747 | EC 209-693-6 | 4-Hydroxy-2-butanone | CH3C(O)CH2CH2OH | FT-0625744 | SY002849 | 3-Ketobutan-1-ol | 3

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 488187471
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187471
• 정식 스마일: CC(=O)CCO
• IUPAC Name: 4-hydroxybutan-2-one
• InChIKey: LVSQXDHWDCMMRJ-UHFFFAOYSA-N
• INCHI: 1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
• 이성체 SMILES: CC(=O)CCO
• WGK 독일: 3
• UN 번호: 1993
• 분자량: 88.11
• Beilstein: 1421
• Reaxy-Rn: 1737666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1737666&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Beta-hydroxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Beta-hydroxy ketones
• Alternative Parents: Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy ketone - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as beta-hydroxy ketones. These are ketones containing a hydroxyl group attached to the beta-carbon atom, relative to the C=O group.
• External Descriptors: methyl ketone - beta-hydroxy ketone

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

화학 및 물리적 특성

• 용해성: Miscible with water, alcohol, ethanol and ether.
• 감도: Air sensitive
• 굴절률: 1.43
• 발화점(°F): 192℉
• 발화점(°C): 89°C
• 끓는점(°C): 73-76°C
• 분자량: 88.110 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 88.0524 Da
• Monoisotopic Mass: 88.0524 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 49.500
• 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

참고 문헌

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2. Wen Liu, Jinyao Li, Zicheng Wang, Yafei Tian, Guodong Ren, Xiaoyu Hou, Lixia Guo, Lihong Li, Chengwu Zhang, Zhifang Wu, Lili Yan, Sijin Li, Haipeng Diao.  (2022)  Construction of mitochondria targeted and FRET based ratiometric sensing nanoplatform for sulfur dioxide accurate detection in vitro and in vivo.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:36007349] [10.1016/j.saa.2022.121731]

3. Yuanchao Pei, Yaxin Zhang, Jie Ma, Yang Zhao, Zhiyong Li, Huiyong Wang, Jianji Wang, Ran Du.  (2022)  Carboxyl functional poly(ionic liquid)s confined in metal–organic frameworks with enhanced adsorption of metal ions from water.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2022.121790]

4. Xiao-Ling Tang, Nan-Nan Zhang, Guo-Yan Ye, Yu-Guo Zheng.  (2019)  Efficient biosynthesis of (R)-3-amino-1-butanol by a novel (R)-selective transaminase from Actinobacteria sp..  JOURNAL OF BIOTECHNOLOGY,      [PMID:30853639] [10.1016/j.jbiotec.2019.02.008]

5. Xiuping He, Jiangtao Wang, Xiaoqi Mei.  (2017)  Dummy Fragment Template Molecularly Imprinted Polymers for the Selective Solid-phase Extraction of Gonyautoxins from Seawater.  ANALYTICAL LETTERS,      [PMID:] [10.1080/00032719.2016.1256408]

6. Jun Mei, Jianyong Mao, Zhirong Chen, Shenfeng Yuan, Haoran Li, Hong Yin.  (2015)  Mechanism and kinetics of 4-hydroxy-2-butanone formation from formaldehyde and acetone under supercritical conditions and in high-temperature liquid-phase.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2015.03.025]

7. He Liu, Qian Gao, Kaiyue Zhang, Meng Xu, Hualei Wang, Dongzhi Wei.  (2024)  Combining binding pocket mutagenesis and substrate tunnel engineering to improve an (R)-selective transaminase for the efficient synthesis of (R)-3-aminobutanol.  BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS,      [PMID:39024977] [10.1016/j.bbrc.2024.150383]

8. He Liu, Shixi Wang, Meng Xu, Kaiyue Zhang, Qian Gao, Hualei Wang, Dongzhi Wei.  (2024)  Engineering an (R)-selective transaminase for asymmetric synthesis of (R)-3-aminobutanol.  BIOORGANIC CHEMISTRY,      [PMID:38492494] [10.1016/j.bioorg.2024.107264]