δ-Valerolactone - 10mM in DMSO , CAS No.542-28-9

CAS: 542-28-9 Cat. No.: V424630 Molecular Weight: 100.12 Beilstein Registry Number: 106436 EC Number: 208-807-1 PubChem CID: 10953

GRADE & PURITY 10mM in DMSO

Synonyms

NSC 65442 | NSC65442 | NSC-65442 | C02240 | InChI=1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H | .delta.-Valerolactone | CHEBI:16545 | Tetrahydro-2-pyranone | EC 208-807-1 | SY018264 | Pentanoic acid, 5-hydroxy-, .delta.-lactone | WLN: T6OVTJ | DTXCID4024438 | AKOS009

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

NSC 65442 | NSC65442 | NSC-65442 | C02240 | InChI=1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H | .delta.-Valerolactone | CHEBI:16545 | Tetrahydro-2-pyranone | EC 208-807-1 | SY018264 | Pentanoic acid, 5-hydroxy-, .delta.-lactone | WLN: T6OVTJ | DTXCID4024438 | AKOS009

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C1CCOC(=O)C1
• IUPAC Name: oxan-2-one
• InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
• INCHI: 1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2
• Isomeric SMILES: C1CCOC(=O)C1
• WGK Germany: 3
• PubChem CID: 10953
• Molecular Weight: 100.12
• Beilstein: 106436

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactones
      • Subclass Delta valerolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactones
• Subclass: Delta valerolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Delta valerolactones
• Alternative Parents: Oxanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Delta_valerolactone - Delta valerolactone - Oxane - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
• 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

PON1 Tbio Serum paraoxonase/arylesterase 1 (96 Activities)

Discover Target: PON1

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Refractive Index: 1.456-1.459
• Flash Point(°F): 233.6 °F
• Flash Point(°C): 112℃
• Boil Point(°C): 230-60°C
• Melt Point(°C): -13°C
• Molecular Weight: 100.120 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 78.100
• 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. Hongxin Yao, Yongkang Zuo, Yiye Song, Wenyan Huang, Qimin Jiang, Xiaoqiang Xue, Li Jiang, Jinbao Xu, Hongjun Yang, Bibiao Jiang.  (2022)  Precisely Tailoring and Renewing Polymers: An Efficient Strategy for Polymer Recycling.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  223  (19): (2200117).  [PMID:] [10.1002/macp.202200117]

2. Yang Chen, Jie Zhang, Wenhao Xiao, Anfu Chen, Zhixian Dong, Jinbao Xu, Wenhua Xu, Caihong Lei.  (2021)  Reinvestigation of the ring-opening polymerization of ε-caprolactone with 1,8-diazacyclo[5.4.0]undec-7-ene organocatalyst in bulk.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2021.110861]

3. Jie Zhang, Siheng Zhang, Jianda Niu, Zhixian Dong, Jinbao Xu, Tingting Cui, Caihong Lei.  (2024)  Direct synthesis of α-Carboxyl-ω-Hydroxyl polymers by catalyst and initiator in the same molecule.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2024.113656]

4. Xingyilong Zhang, Houfang Lu, Kejing Wu, Yingying Liu, Yingming Zhu, Bin Liang.  (2024)  Hierarchical porous carbon-based solid acid as a high-performance catalyst for conversion of fructose to 5-hydroxymethylfurfural.  FUEL,      [PMID:] [10.1016/j.fuel.2023.130835]

5. ZiXuan Wang, Hao Zheng, Zhengchun Cai, Haian Xia.  (2024)  Ring-opening copolymerization of ε-caprolactone and δ-valerolactone to cyclic polyesters by a bimolecular system.  JOURNAL OF APPLIED POLYMER SCIENCE,  142  (2): (e56337).  [PMID:] [10.1002/app.56337]