Butyl butyrate - Standard for GC, ≥99.5%(GC) , CAS No.109-21-7

CAS: 109-21-7 Cat. No.: B103463 Molecular Weight: 144.21 Beilstein Registry Number: 1747101 EC Number: 203-656-8

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

Butyl butyrate | n-Butyl butanoate | Butyric acid-butyl ester | Butyric acid, butyl ester | LMFA07010418 | AI3-06125 | butryl butyrate | butanoic acid butyl ester | Butyric acid n-butyl ester | FEMA 2186 | n-BUTYL-n-BUTYRATE | Q2212471 | Butyl butyrate (n

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Butyl butyrate | n-Butyl butanoate | Butyric acid-butyl ester | Butyric acid, butyl ester | LMFA07010418 | AI3-06125 | butryl butyrate | butanoic acid butyl ester | Butyric acid n-butyl ester | FEMA 2186 | n-BUTYL-n-BUTYRATE | Q2212471 | Butyl butyrate (n

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCCCOC(=O)CCC
• IUPAC Name: butyl butanoate
• InChIKey: XUPYJHCZDLZNFP-UHFFFAOYSA-N
• INCHI: 1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
• Isomeric SMILES: CCCCOC(=O)CCC
• WGK Germany: 2
• RTECS: ES8120000
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 144.21
• Beilstein: 1747101
• Reaxy-Rn: 1747101
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747101&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: Wax monoesters

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: Insoluble in water, miscible in ethanol and ether.
• Refractive Index: 1.4064
• Flash Point(°F): 127.4 °F
• Flash Point(°C): 49℃
• Boil Point(°C): 165°C
• Melt Point(°C): -91.5°C
• Molecular Weight: 144.210 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 144.115 Da
• Monoisotopic Mass: 144.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 89.300
• 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

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