cis-3-Hexenyl acetate - ≥98% , CAS No.3681-71-8

CAS: 3681-71-8 Cat. No.: H101224 Molecular Weight: 142.2 EC Number: 222-960-1

GRADE & PURITY ≥98%

Synonyms

cis-3-Hexenyl-1-Acetate | 1-OCTANAL, 3,7-DIMETHYL-7-HYDROXY- | BRN 1721854 | cis-3-Hexenyl acetate | NSC-7896 | 3-hexenyl acetate | cis-3-Hexenol acetate | WLN: T6O DSWTJ | z3HAC | AKOS025405270 | (Z)-3-Hexen-1-ol acetate | [(Z)-hex-3-enyl] acetate | Acet

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

cis-3-Hexenyl-1-Acetate | 1-OCTANAL, 3, 7-DIMETHYL-7-HYDROXY- | BRN 1721854 | cis-3-Hexenyl acetate | NSC-7896 | 3-hexenyl acetate | cis-3-Hexenol acetate | WLN: T6O DSWTJ | z3HAC | AKOS025405270 | (Z)-3-Hexen-1-ol acetate | [(Z)-hex-3-enyl] acetate | Acet

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195433
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195433
• Canonical Smiles: [H]\C(CC)=C(/[H])CCOC(C)=O
• IUPAC Name: [(Z)-hex-3-enyl] acetate
• InChIKey: NPFVOOAXDOBMCE-PLNGDYQASA-N
• INCHI: 1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
• Isomeric SMILES: CC/C=C\CCOC(=O)C
• WGK Germany: 2
• RTECS: MP8425050
• UN Number: 3272
• Molecular Weight: 142.2
• Reaxy-Rn: 9119021
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9119021&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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Refractive Index: 1.427
• Flash Point(°F): 134.6 °F
• Flash Point(°C): 57°C
• Boil Point(°C): 75-76 °C
• Molecular Weight: 142.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Xi-Zhong Yan, Li Ma, Xiao-Fei Li, Le Chang, Qing-Zhao Liu, Cheng-Fei Song, Jin-Yu Zhao, Xing-Tao Qie, Cai-Ping Deng, Chen-Zhu Wang, Chi Hao.  (2023)  Identification and evaluation of cruciferous plant volatiles attractive to Plutella xylostella L. (Lepidoptera: Plutellidae).  PEST MANAGEMENT SCIENCE,  79  (12): (5270-5282).  [PMID:37602963] [10.1002/ps.7735]

2. Jinjia Liu, Min Chen, Weihua Ma, Lifang Zheng, Bing Zhang, Huiting Zhao, Yusuo Jiang.  (2023)  Composition of Strawberry Flower Volatiles and Their Effects on Behavior of Strawberry Pollinators, Bombus terrestris and Apis mellifera.  Agronomy-Basel,  13  (2): (339).  [PMID:] [10.3390/agronomy13020339]

3. Zhe Liu, Wenbin Chen, Shuai Zhang, Han Chen, Honghua Su, Tianxing Jing, Yizhong Yang.  (2022)  Behavioral Responses of Bemisia tabaci Mediterranean Cryptic Species to Three Host Plants and Their Volatiles.  Insects,  13  (8): (703).  [PMID:36005328] [10.3390/insects13080703]

4. Mei-Mei Wang, Gui-Jun Long, Huan Guo, Xuan-Zheng Liu, Hong Wang, Youssef Dewer, Zhao-Qun Li, Kun Liu, Qiu-Liang Zhang, Yun-Feng Ma, Peng He, Ming He.  (2021)  Two carboxylesterase genes in Plutella xylostella associated with sex pheromones and plant volatiles degradation.  PEST MANAGEMENT SCIENCE,  77  (6): (2737-2746).  [PMID:33527628] [10.1002/ps.6302]

5. Jinhao Zhao, Zhongyan Wang, Zhongshan Li, Jiayu Shi, Ling Meng, Guorong Wang, Jingli Cheng, Yongjun Du.  (2020)  Development of lady beetle attractants from floral volatiles and other semiochemicals for the biological control of aphids.  JOURNAL OF ASIA-PACIFIC ENTOMOLOGY,      [PMID:] [10.1016/j.aspen.2020.08.005]

6. Kai Chen, Mao-Xi Huang, Qing-Cai Shi, Xin Xie, Lin-Hong Jin, Wei-Ming Xu, Xiang-Yang Li.  (2019)  Screening of a potential leafhopper attractants and their applications in tea plantations.  JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART B-PESTICIDES FOOD CONTAMINANTS AND AGRICULTURAL WASTES,      [PMID:31264923] [10.1080/03601234.2019.1633856]

7. Qin-Hui Zhang, Zhong-Nan Wu, Jing-Jiang Zhou, Yong-Jun Du.  (2015)  Molecular and functional characterization of a candidate sex pheromone receptor OR1 in Spodoptera litura.  Insect Science,  24  (4): (543-558).  [PMID:26573759] [10.1111/1744-7917.12294]

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. Yinliang Wang, Huanhuan Dong, Yafei Qu, Yuxin Zhou, Jianhui Qin, Kebin Li, Chen Luo, Bingzhong Ren, Yazhong Cao, Shuai Zhang, Jiao Yin, Walter S. Leal.  (2024)  Circabidian rhythm of sex pheromone reception in a scarab beetle.  CURRENT BIOLOGY,      [PMID:38242123] [10.1016/j.cub.2023.12.057]

10. 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]

11. 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]

12. 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]

13. Jie Liu, Mariam Tallat, Gensong Wang, Guoping Li, Haowen Zhang, Xujin Wu, Hongbo Qiao, Xincheng Zhao, Hongqiang Feng.  (2024)  The Utility of Visual and Olfactory Maize Leaf Cues in Host Finding by Adult Spodoptera frugiperda (Lepidoptera: Noctuidae).  Plants-Basel,  13  (23): (3300).  [PMID:39683094] [10.3390/plants13233300]

14. 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]

15. 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]

16. Yan Zhao, Chen-Yang Shao, Han Yan, Yue Zhang, Qun-Hua Peng, Zhi Lin, Xiao-Ting Zhai, Hai-Peng Lv, Yin Zhu.  (2026)  Unraveling the aromatic essence of baked green tea using sensomics: insights from three representative cultivars.  FOOD CHEMISTRY,      [PMID:41544474] [10.1016/j.foodchem.2026.147878]

17. Muxue Qin, Jingtao Zhou, Junyu Zhu, Bernard Ntezimana, Zehua Sun, Fuwei Guo, Jinjun Zhang, Youyue Zhang, Zhi Yu, Yuqiong Chen, De Zhang, Dejiang Ni.  (2026)  The Yellow Light Irradiation Promotes the Formation of a Distinct Floral Aroma in Steamed Green Tea.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41755795] [10.1021/acs.jafc.5c13063]