Butyl hexanoate - ≥98% , CAS No.626-82-4

CAS: 626-82-4 Cat. No.: B111540 Formule: C₁₀H₂₀O₂ Poids moléculaire: 172.26 Numéro CE: 210-964-6

GRADE & PURITY ≥98%

Synonyms

BRN 1754426 | Hexanoic acid, butyl ester | n-Caproic acid n-butyl ester | Butyl caproate (natural) | Butyl ester of hexanoic acid | Q3135039 | Butyl caproate; Butyl hexanoate; NSC 4022; n-Butyl hexanoate | DTXSID8060824 | BUTYL HEXANOATE [USP-RS] | Butyl

Storage

Desiccated,Room temperature

Shipped In

Normal

Vue d’ensemble

Butyl hexanoate is an aliphatic ester that can be used as a flavoring agent.It is one of the main volatile compounds found in apples. Along with red sticky sphere traps, butyl hexanoate can also act as an odor lure for apple maggot flies.

Specifications

Synonymes

BRN 1754426 | Hexanoic acid, butyl ester | n-Caproic acid n-butyl ester | Butyl caproate (natural) | Butyl ester of hexanoic acid | Q3135039 | Butyl caproate; Butyl hexanoate; NSC 4022; n-Butyl hexanoate | DTXSID8060824 | BUTYL HEXANOATE [USP-RS] | Butyl

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Desiccated,Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488181613

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181613

Sourires canoniques

CCCCCC(=O)OCCCC

IUPAC Name

butyl hexanoate

InChIKey

RPRPDTXKGSIXMD-UHFFFAOYSA-N

INCHI

1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

Isomères SMILES

CCCCCC(=O)OCCCC

WGK Allemagne

2

RTECS

MO6950000

Poids moléculaire

172.26

Reaxy-Rn

1754426

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754426&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.4153
• Point d'éclair (°F): 81 °C
• Point d'éclair (°C): 81°C
• Point d'ébullition (°C): 61-62°C
• Poids moléculaire: 172.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 172.146 Da
• Monoisotopic Mass: 172.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 110.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 626-82-4, the molecular formula is C10H20O2, and the molecular weight is 172.26 g/mol. InChIKey RPRPDTXKGSIXMD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.