Butyl butyrate - ≥99%(GC) , CAS No.109-21-7

CAS: 109-21-7 Cat. No.: B103464 Molecular Weight: 144.21 Beilstein Registry Number: 1747101 EC Number: 203-656-8

GRADE & PURITY ≥99%(GC)

Synonyms

n-Butyl butyrate | Butyl butanoate | 1-Butyl butyrate | Butyric Acid Butyl Ester | Butyric acid n-butyl ester | n-Butyl butanoate | n-Butyl n-butyrate

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Butyl butyrate is an ester present in pineapple flavor and is very important for the food and beverages industries. Kinetcis of butyl butyrate synthesis by enzymatic esterification and trans-esterification in supercritical carbon dioxide with a lipase, Novozym 435 has been reported.
Organic synthesis. Preparation of spices. Solvent. Used in organic synthesis, as solvent and perfume.

Specifications

Synonyms

n-Butyl butyrate | Butyl butanoate | 1-Butyl butyrate | Butyric Acid Butyl Ester | Butyric acid n-butyl ester | n-Butyl butanoate | n-Butyl n-butyrate

Specifications & Purity

≥99%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥99%(GC)

Names and Identifiers

• Pubchem Sid: 488180639
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180639
• 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

1. Jing Gao, Jinghua Hao, Yuan Gao, Xiaolin Sun, Yuan Zhang, Depeng Song, Qing Zhao, Fuhua Zhao, Wenyan Si, Kun Wang, Takeo Ohsaka, Futoshi Matsumoto, Jianfei Wu, Haijiao Xie.  (2023)  Scalable wet-slurry fabrication of sheet-type electrodes for sulfide all-solid-state batteries and performance enhancement via optimization of Ni-rich cathode coating layer.  eTransportation,      [PMID:] [10.1016/j.etran.2023.100252]

2. Xiaomin Qiu, Huaqing Qi, Mengjin Zhou, Zhaoyou Zhu, Yinglong Wang, Jingwei Yang, Hengjun Gai.  (2023)  Quantitative analysis of atomic contribution to interaction and phase equilibrium experiment dominated the process design for ternary multi-azeotropic system.  FLUID PHASE EQUILIBRIA,      [PMID:] [10.1016/j.fluid.2023.113807]

3. Yun-Jiao Ma, Tao Zhou, Wei Jiang, Bei-Wei Zhu, Ming Du, Xian-Bing Xu.  (2022)  Balanced extraction of volatile and semi-volatile compounds by dynamic linked position unity solid-phase microextraction.  FOOD CHEMISTRY,      [PMID:36508869] [10.1016/j.foodchem.2022.135160]

4. Yuling Wang, Rongrong Pan, Depeng Jiang, Dechen Jiang, Hong-Yuan Chen.  (2021)  Nanopipettes for the Electrochemical Study of Enhanced Enzymatic Activity in a Femtoliter Space.  ANALYTICAL CHEMISTRY,      [PMID:34666486] [10.1021/acs.analchem.1c03341]

5. Xiaomin Qiu, Bingjie Huo, Qi Wang, Jingwei Yang, Zhaoyou Zhu, Yinglong Wang, Jun Gao.  (2021)  Isobaric Vapor–Liquid Equilibrium of Binary Systems of 1-Pentanol + Butyl Butyrate, 1-Pentanol + N-Formylmorpholine, and p-Xylene + Butyl Butyrate at 101.3 kPa.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.1c00250]

6. Zhenyu Lu, Xiaotian Lu, Ling Xia, Yanhui Zhong, Gongke Li, Yufei Hu.  (2021)  Cobalt doped nitrogenous porous carbon derived from covalent organic framework as cataluminescence catalyst for rapid determination of n-hexane in edible oil.  TALANTA,      [PMID:34074414] [10.1016/j.talanta.2021.122428]

7. Zihao Yang, Taiheng Yin, Fengfan Zhang, Wei Wu, Meiqin Lin, Zhaoxia Dong, Juan Zhang.  (2020)  Investigation on dispersion properties of CO2 and ester solvent mixtures using in situ FTIR spectroscopy.  RSC Advances,  10  (31): (18192-18199).  [PMID:35517203] [10.1039/D0RA00326C]

8. Xiuying Qiao, Lijun Wang, Zhengzhong Shao, Kang Sun, Reinhard Miller.  (2015)  Stability and rheological behaviors of different oil/water emulsions stabilized by natural silk fibroin.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2015.01.094]

9. Zhuomin Zhang, Yunjian Ma, Qingtang Wang, An Chen, Zhuoyan Pan, Gongke Li.  (2013)  Preparation of novel alumina nanowire solid-phase microextraction fiber coating for ultra-selective determination of volatile esters and alcohols from complicated food samples.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:23582855] [10.1016/j.chroma.2013.03.052]

10. Jun Zhou, Lijun Wang, Xiuying Qiao, Bernard P. Binks, Kang Sun.  (2011)  Pickering emulsions stabilized by surface-modified Fe3O4 nanoparticles.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:22126704] [10.1016/j.jcis.2011.11.001]

11. Jun Zhou, Xiuying Qiao, Bernard P. Binks, Kang Sun, Mingwen Bai, Yunlong Li, Yi Liu.  (2011)  Magnetic Pickering Emulsions Stabilized by Fe3O4 Nanoparticles.  LANGMUIR,      [PMID:21344923] [10.1021/la1036844]

12. Le Zhong, Yuxiao Feng, Zichen Wang, Tian Tian, Yali Bi, Jiandong Cui.  (2025)  Immobilized lipase on MIL-53(Al)-AM11 with regulatable hydrophobic surface for flavor ester synthesis.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39984101] [10.1016/j.ijbiomac.2025.141322]

13. Xiaoying Li, Gang Li, Haijing Wang, Chunsheng Liu, Chunrui Rong, Fuhang Song, Caixia Chen, Junkai Wu.  (2025)  Characterization of volatile flavor profiles in three peach cultivars during postharvest storage at various temperatures using HS-SPME-GC–MS.  Food Chemistry-X,      [PMID:40497035] [10.1016/j.fochx.2025.102554]

14. Dong Hongyu, Liang Zhenhui, Xu Qinchao, Zhao Liangfu.  (2025)  Fabrication of binary Ag-based conductive paste with high electrical conductivity and bending resistance for flexible printed electronics.  JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS,  36  (36): (2260).  [PMID:] [10.1007/s10854-025-16056-4]