Butyl levulinate - ≥98% , CAS No.2052-15-5

CAS: 2052-15-5 Cat. No.: B119906 分子式: C₉H₁₆O₃ 分子量: 172.22 Beilstein Registry Number: 507641 EC番号: 218-143-4

グレード＆純度 ≥98%

Synonyms

4-Ketopentanoic acid butyl ester|Butyl acetylpropionate|BUTYL LEVULINATE [FHFI]|Pentanoic acid, 4-oxo-, butyl ester|butyllevulinate|Butyl4-oxopentanoate|butyl 4-oxidanylidenepentanoate|n-Butyl levulinate|n-butyl-4-ketovalerate|Butyl levulinate|Levulinic acid n-butyl ester|n-Butyl 4-oxopentanoate|4-Oxovaleric Acid Butyl Ester|Butyl 4-oxopentanoate|4-oxopentanoic acid butyl ester|4-oxo-pentanoic acid butyl ester|Levulinic Acid Butyl Ester|n-Butyl laevulinate|Butyl 4-Oxovalerate|Butyl laevulinate|Butyl 4-ketovalerate

Storage

Room temperature

Shipped In

Normal

仕様

同義語

4-Ketopentanoic acid butyl ester | Butyl acetylpropionate | BUTYL LEVULINATE [FHFI] | Pentanoic acid, 4-oxo-, butyl ester | butyllevulinate | Butyl4-oxopentanoate | butyl 4-oxidanylidenepentanoate | n-Butyl levulinate | n-butyl-4-ketovalerate | Butyl levulinate | Levulinic acid n-butyl ester | n-Butyl 4-oxopentanoate | 4-Oxovaleric Acid B もっと見る

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488182235

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182235

カノニカル・スマイル

CCCCOC(=O)CCC(=O)C

IUPAC Name

butyl 4-oxopentanoate

InChIKey

ISBWNEKJSSLXOD-UHFFFAOYSA-N

INCHI

1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3

異性体SMILES

CCCCOC(=O)CCC(=O)C

WGKドイツ

2

RTECS

OI1700000

分子量

172.22

Beilstein

507641

Reaxy-Rn

1768453

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1768453&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Fatty acid esters Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Fatty acid ester - Fatty acyl - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• 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

化学的性質と物理的性質

• 屈折率: 1.43
• 引火点（°F）: 197.6 °F
• 引火点（°C）: 92 °C
• 沸点（°C）: 237°C
• 分子量: 172.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 172.11 Da
• Monoisotopic Mass: 172.11 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 152.000
• 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