Hexyl acetate - CP, ≥98% , CAS No.142-92-7

CAS: 142-92-7 Cat. No.: H111062 Molecular Weight: 144.21 Beilstein Registry Number: 1747138 EC Number: 205-572-7

GRADE & PURITY CP, ≥98%

Synonyms

DSSTox_CID_2006 | EINECS 205-572-7 | Hexyl acetate, 99% | ACETIC ACID, HEXYL ESTER | Hexyl acetate, >=98%, FCC, FG | 4-02-00-00159 (Beilstein Handbook Reference) | A0032 | Acetic acid-hexyl ester | DSSTox_GSID_29061 | DTXCID602006 | l-Hexyl acetate | FEMA

Storage

Room temperature

Shipped In

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Overview

Hexyl acetate was used to study the activity of diamondback moth sex pheromone and larval frass volatiles, as well as green leaf volatiles from cabbage, on the natural enemies of the pest.

Specifications

Synonyms

DSSTox_CID_2006 | EINECS 205-572-7 | Hexyl acetate, 99% | ACETIC ACID, HEXYL ESTER | Hexyl acetate, >=98%, FCC, FG | 4-02-00-00159 (Beilstein Handbook Reference) | A0032 | Acetic acid-hexyl ester | DSSTox_GSID_29061 | DTXCID602006 | l-Hexyl acetate | FEMA

Specifications & Purity

CP, ≥98%

Biochemical and Physiological Mechanisms

Hexyl acetate has antimicrobial activity and can be used to improve the safety of minimally processed fruits. Hexyl acetate is a fruity smelling fluid used as flavoring agent or in perfumes. Hexyl acetate is a green leaf volatile from cabbage Brassica ole

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

CP

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504751763
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751763
• Canonical Smiles: CCCCCCOC(=O)C
• IUPAC Name: hexyl acetate
• InChIKey: AOGQPLXWSUTHQB-UHFFFAOYSA-N
• INCHI: 1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3
• Isomeric SMILES: CCCCCCOC(=O)C
• WGK Germany: 1
• RTECS: AI0875000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 144.21
• Beilstein: 1747138
• Reaxy-Rn: 1747138
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1747138&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

Associated Targets(non-human)

Plutella xylostella (1838 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bursaphelenchus xylophilus (372 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.409
• Flash Point(°F): 131 °F
• Flash Point(°C): 43℃
• Boil Point(°C): 169.2°C
• Melt Point(°C): -80°C
• Molecular Weight: 144.210 g/mol
• XLogP3: 2.400
• 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. 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. Die Hu, Wei Chen, Aiqing Miao, Xiaoyan Qiao, Hongling Xia, Chengying Ma.  (2023)  Analysis of volatile emission of tea (Camellia sinensis) shoots in response to temperature-dependent postharvest treatments.  EUROPEAN JOURNAL OF AGRONOMY,      [PMID:] [10.1016/j.eja.2023.126821]

3. Jing Li, Youyou Yang, Chaohua Tang, Shengnan Yue, Qingyu Zhao, Fadi Li, Junmin Zhang.  (2022)  Changes in lipids and aroma compounds in intramuscular fat from Hu sheep.  FOOD CHEMISTRY,      [PMID:35413762] [10.1016/j.foodchem.2022.132611]

4. Wei Fu, Linxin Xu, Qiwen Yu, Jiajia Fang, Guohua Zhao, Yi Li, Chenying Pan, Hao Dong, Di Wang, Haiyan Ren, Yi Guo, Qingjun Liu, Jun Liu, Xing Chen.  (2022)  Artificial Intelligent Olfactory System for the Diagnosis of Parkinson’s Disease.  ACS Omega,      [PMID:35155895] [10.1021/acsomega.1c05060]

5. Zi Ye, Zhixun Shang, Meiqi Li, Yonghan Qu, Hongjin Long, Junjie Yi.  (2020)  Evaluation of the physiochemical and aromatic qualities of pickled Chinese pepper (Paojiao) and their influence on consumer acceptability by using targeted and untargeted multivariate approaches.  FOOD RESEARCH INTERNATIONAL,      [PMID:33233164] [10.1016/j.foodres.2020.109535]

6. Xuyang Xiong, Liyong Ding, Qingqian Wang, Yongxiu Li, Qingqing Jiang, Juncheng Hu.  (2016)  Synthesis and photocatalytic activity of BiOBr nanosheets with tunable exposed {0 1 0} facets.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2016.02.018]

7. Hao Chen, Yingwu Luo.  (2011)  Facile Synthesis of Nanocapsules and Hollow Nanoparticles Consisting of Fluorinated Polymer Shells by Interfacial RAFT Miniemulsion Polymerization.  MACROMOLECULAR CHEMISTRY AND PHYSICS,  212  (7): (737-743).  [PMID:] [10.1002/macp.201000664]

8. Sanyan Lai, Ning Yi, Shixin Yin, Yipeng Huang, Tianlin Shen, Qianying Dai, Liping Gao, Xiaolan Jiang, Tao Xia.  (2024)  Biochemical characterization of CsCXEs: Carboxylesterase enhances the biosynthesis of green odor volatiles during tea processing.  Horticultural Plant Journal,      [PMID:] [10.1016/j.hpj.2024.08.001]

9. Wenyi Duan, Zhenyu Yao, Chengkui Qiao, Junren Meng, Shihang Sun, Lei Pan, Liang Niu, Guochao Cui, Zhiqiang Wang, Wenfang Zeng.  (2025)  Combined volatile metabolome and transcriptome analysis of 60 peach cultivars provide new insights into the formation of aroma and the identification of associated genes.  Horticultural Plant Journal,      [PMID:] [10.1016/j.hpj.2024.12.005]

10. Xiaoying Li, Chunsheng Liu, Junkai Wu, Kai Su, Xiao Xiao, Libin Zhang, B. Loye Eberhart, Caixia Chen, Fuhang Song.  (2025)  Comprehensive investigation on the dynamic changes of volatile organic compounds in three peach cultivars during fruit development.  FOOD RESEARCH INTERNATIONAL,      [PMID:40022387] [10.1016/j.foodres.2025.115866]

11. Xiaoying Li, Chunsheng Liu, Junkai Wu, Xiao Xiao, Libin Zhang, Caixia Chen, Annette S. Wilson, Fuhang Song.  (2024)  Ester-related volatile compounds reveal the diversity and commonalities of different types of late-ripening peaches.  JOURNAL OF FOOD SCIENCE,  89  (3): (1485-1497).  [PMID:38317483] [10.1111/1750-3841.16943]

12. Mingming Zhao, Zhiheng You, Huayun Chen, Xiao Wang, Yibin Ying, Yixian Wang.  (2024)  Integrated Fruit Ripeness Assessment System Based on an Artificial Olfactory Sensor and Deep Learning.  Foods,  13  (5): (793).  [PMID:38472906] [10.3390/foods13050793]

13. Mingming Zhao, Huizi Lu, Zhiheng You, Huayun Chen, Xiao Wang, Yaqing Zhang, Yixian Wang.  (2024)  Olfactory Visualization Sensing Array Made with CelluMOFs to Predict Fruit Ripeness Using Deep Learning.  ACS Applied Materials & Interfaces,      [PMID:39403818] [10.1021/acsami.4c09402]

14. Yue Wang, Jianing Li, Tingting Zhu, Yiran Li, Jinyu Yang, Tingting Ma, Yulin Fang, Xiangyu Sun.  (2025)  Unveiling sub-regional aroma differences in China's Ningxia region: Characterization of key aroma profiles and chemical foundations via sensomics and RATA.  FOOD CHEMISTRY,      [PMID:41045857] [10.1016/j.foodchem.2025.146557]

15. 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]

16. Mei Chen, Fengyun Tian, Youshudi Xie, Jie Ma, Yanfen Yang, Changli Yang, Xinrong Zhou, Tian Deng, Houhong Xiao, Xue Dong, Dingli Chen, Xinlong Dai, Zhi zhou, Shimao Fang.  (2025)  A comprehensive study of carboxylesterases involved in the degradation of volatile esters in horticultural crops.  INDUSTRIAL CROPS AND PRODUCTS,      [PMID:] [10.1016/j.indcrop.2025.122039]