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

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

Specifications

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

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Desiccated, Room temperature

Shipped In

Normal

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCCC(=O)OCCCC
• WGK Germany: 2
• RTECS: MO6950000
• Molecular Weight: 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
    • 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

• Refractive Index: 1.4153
• Flash Point(°F): 81 °C
• Flash Point(°C): 81°C
• Boil Point(°C): 61-62°C
• Molecular Weight: 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

References

1. Yu Mu, Jun Huang, Rongqing Zhou, Suyi Zhang, Hui Qin, Hanlan Tang, Qianglin Pan, Huifang Tang.  (2023)  Characterization of the differences in aroma-active compounds in strong-flavor Baijiu induced by bioaugmented Daqu using metabolomics and sensomics approaches.  FOOD CHEMISTRY,      [PMID:37247603] [10.1016/j.foodchem.2023.136429]

2. Yishan Zhou, Hao Qin, Hongye Cheng, Lifang Chen, Bingjian Zhang, Zhiwen Qi.  (2020)  Reactive extraction for synthesizing long chain ester butyl hexanoate intensified by deep eutectic solvent.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2020.10.005]

3. Yunxiao Zhu, Yang Liu, Qiu Sun, Jia Chen, Mengling Tu, Yehua Han, Xianjiang Li.  (2025)  Quantitative analysis of seven free short-chain fatty acids in infant formula using GC–MS/MS.  FOOD CHEMISTRY,      [PMID:40577911] [10.1016/j.foodchem.2025.145297]