Valeroyl chloride - ≥98% , CAS No.638-29-9

CAS: 638-29-9 Cat. No.: V107241 Molecular Weight: 120.58 Beilstein Registry Number: 506293 EC Number: 211-330-1 PubChem CID: 61186

GRADE & PURITY ≥98%

Synonyms

butanecarboxylic acid chloride | pentanoylchloride | KJ3B4CY5GG | Valeroyl chloride, 98% | n-valeryl chloride | XGISHOFUAFNYQF-UHFFFAOYSA- | valerylchloride | Valeryl chloride | valerylchlorid | n-pentanoyl chloride | STL163557 | EC 211-330-1 | Valeryl ch

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Valeroyl chloride was used in the enantioselective synthesis of propylisopropyl acetamide (PID), an amide analog of the major antiepileptic drug valproic acid. It was also used in the synthesis of (4R, 5S-4-methyl-3-(1-oxopentyl)-5-phenyl-oxazolidinone.

Specifications

Synonyms

butanecarboxylic acid chloride | pentanoylchloride | KJ3B4CY5GG | Valeroyl chloride, 98% | n-valeryl chloride | XGISHOFUAFNYQF-UHFFFAOYSA- | valerylchloride | Valeryl chloride | valerylchlorid | n-pentanoyl chloride | STL163557 | EC 211-330-1 | Valeryl ch

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: 504753749
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753749
• Canonical Smiles: CCCCC(=O)Cl
• IUPAC Name: pentanoyl chloride
• InChIKey: XGISHOFUAFNYQF-UHFFFAOYSA-N
• INCHI: 1S/C5H9ClO/c1-2-3-4-5(6)7/h2-4H2,1H3
• Isomeric SMILES: CCCCC(=O)Cl
• WGK Germany: 3
• PubChem CID: 61186
• UN Number: 2502
• Packing Group: II
• Molecular Weight: 120.58
• Beilstein: 506293
• Reaxy-Rn: 506293

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Acyl halides
      • Subclass Acyl chlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Acyl halides
• Subclass: Acyl chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyl chlorides
• Alternative Parents: Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acyl chlorides. These are organic compounds containing the functional group -CO-Cl.
• 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Hydrolyzes in water. Soluble in ether, chloroform.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.4200
• Flash Point(°F): 89.6 °F
• Flash Point(°C): 23℃
• Boil Point(°C): 126°C
• Melt Point(°C): -110°C
• Molecular Weight: 120.580 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 120.034 Da
• Monoisotopic Mass: 120.034 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 61.100
• 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. Ying Li, Yi Wu, Xiaoxiao Huang, Changdan Gong, Qin Shi, Wenying Zhou, Qiwei Cheng.  (2023)  Flexible and thermally conductive epoxy-dispersed liquid crystal composites filled with functionalized boron nitride nanosheets.  POLYMER COMPOSITES,  44  (10): (6581-6592).  [PMID:] [10.1002/pc.27581]

2. Pengkai Wang, Jingna Liu, Yuanhong Zhuang, Peng Fei.  (2022)  Acylating blueberry anthocyanins with fatty acids: Improvement of their lipid solubility and antioxidant activities.  Food Chemistry-X,      [PMID:36211770] [10.1016/j.fochx.2022.100420]

3. Weidong Niu, Yunfeng Guo, Wei Huang, Lili Song, Zefang Xiao, Yanjun Xie, Yonggui Wang.  (2022)  Aliphatic chains grafted cellulose nanocrystals with core-corona structures for efficient toughening of PLA composites.  CARBOHYDRATE POLYMERS,      [PMID:35287842] [10.1016/j.carbpol.2022.119200]

4. Ying Li, Chao Liu, Wenying Zhou, Zhenzhong Hou, Qin Shi, Changdan Gong, Yi Wu.  (2021)  Microscopic ordered structure compactness and intrinsic thermal conductivity improvement of dispersed liquid crystal films of flexible epoxy-thiol polymers.  Materials Today Communications,      [PMID:] [10.1016/j.mtcomm.2021.102792]

5. Ying Li, Changdan Gong, Chenggong Li, Kunpeng Ruan, Chao Liu, Huan Liu, Junwei Gu.  (2021)  Liquid crystalline texture and hydrogen bond on the thermal conductivities of intrinsic thermal conductive polymer films.  JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,      [PMID:] [10.1016/j.jmst.2021.01.017]

6. Yu Duan, Na Sun, Min Xue, Xiaolan Wang, Hu Yang.  (2017)  Synthesis of regioselectively acylated quercetin analogues with improved antiplatelet activity.  Molecular Medicine Reports,  16  (6): (9735-9740).  [PMID:29039540] [10.3892/mmr.2017.7781]