Amyl acetate - AR, ≥99% , CAS No.628-63-7

CAS: 628-63-7 Cat. No.: A103451 Formula: C₇H₁₄O₂ Molecular Weight: 130.18 Beilstein Registry Number: 1744753 EC Number: 211-047-3

GRADE & PURITY AR, ≥99%

Synonyms

Acetic acid pentyl ester | HSDB 5126 | n-Amyl acetate, normal | BRN 1744753 | NCGC00259177-01 | Pentyl acetate | LMFA07010176 | Octan amylu [Polish] | Pent-acetate | 1-Pentanol acetate | A834045 | DTXSID1027263 | Pentyl acetate, 99% | Tox21_201628 | Amyl

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

Pentyl acetate is banana essence that is used as a test odorant in studies of olfactory function and of the psychosocial effects of odor.
Usually used as a test odorant.

Specifications

Synonyms

Acetic acid pentyl ester | HSDB 5126 | n-Amyl acetate, normal | BRN 1744753 | NCGC00259177-01 | Pentyl acetate | LMFA07010176 | Octan amylu [Polish] | Pent-acetate | 1-Pentanol acetate | A834045 | DTXSID1027263 | Pentyl acetate, 99% | Tox21_201628 | Amyl

Specifications & Purity

AR, ≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

AR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 508811921
• Canonical Smiles: CCCCCOC(=O)C
• IUPAC Name: pentyl acetate
• InChIKey: PGMYKACGEOXYJE-UHFFFAOYSA-N
• INCHI: 1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3
• Isomeric SMILES: CCCCCOC(=O)C
• WGK Germany: 1
• RTECS: AJ1925000
• UN Number: 1104
• Packing Group: III
• Molecular Weight: 130.18
• Beilstein: 1744753
• Reaxy-Rn: 1744753
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744753&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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (10 g/L at 20 °C).
• Sensitivity: Hygroscopic
• Refractive Index: 1.4012
• Flash Point(°F): 98.6 °F
• Flash Point(°C): 39℃
• Boil Point(°C): 148.4°C
• Melt Point(°C): -70.8°C
• Molecular Weight: 130.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 130.099 Da
• Monoisotopic Mass: 130.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 79.000
• 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. Wenjun Rao, Xin Li, Linhua Ouyang, Shuilan Zhu, Shuai Hu, Jinying Zhou.  (2023)  Characterization of key aroma compounds in Rice flavor baijiu from different rice raw materials by gas chromatography-ion mobility spectrometry and gas chromatography-olfactometry-quadrupole time of flight mass spectrometry.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2023.103370]

2. Lu Dong, Shui Wang, Wenchao Ma, Dongxu Wang, Yixin Qu.  (2023)  Determination and Thermodynamic Model of the Solubility of Levodropropizine in 13 Pure Solvents at 283.15–323.15 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.3c00606]

3. Jiaxin Gong, Yu Ma, Lili Li, Yuxin Cheng, Yongguang Huang.  (2023)  Comparative characterization and contribution of key aroma compounds in the typical base liquor of Jiang-flavor Baijiu from different distributions in the Chinese Chishui River basin.  Food Chemistry-X,      [PMID:37868367] [10.1016/j.fochx.2023.100932]

4. Chunyun Qu, Liying Peng, Yongtao Fei, Jinglong Liang, Weidong Bai, Gongliang Liu.  (2023)  Screening ester-producing yeasts to fortify the brewing of rice-flavor Baijiu for enhanced aromas.  Bioengineered,      [PMID:37715575] [10.1080/21655979.2023.2255423]

5. 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]

6. Xinyi Lü, Xiaotong Yang, Xiaoli Wu, Jidong Wang, Zhong Zhao.  (2023)  Determination and Simulation of Menadiol Diacetate Solubility in 14 Solvents at Temperatures from 283.15 to 323.15 K.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.2c00734]

7. Jiao Yongjie, Li Xiaojing, Chen Jinjie, Li Chaojing, Liu Laijun, Liu Xingxing, Wang Fujun, Chen Guang, Wang Lu.  (2022)  Constructing Nanoscale Topology on the Surface of Microfibers Inhibits Fibroblast Fibrosis.  Advanced Fiber Materials,  4  (5): (1219-1232).  [PMID:] [10.1007/s42765-022-00165-4]

8. 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]

9. Huimin Niu, Zidan Cao, Xiaoqing Yang, Jiao Sha, Yu Li, Tao Li, Baozeng Ren.  (2021)  The solubility data, Hansen solubility parameter and dissolution thermodynamic properties of riluzole in twelve organic solvents.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2021.106569]

10. Ya Gao, Tong Yue, Wei Sun, Dongdong He, Chenglong Lu, Xinzhuang Fu.  (2021)  Acid recovering and iron recycling from pickling waste acid by extraction and spray pyrolysis techniques.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2021.127747]

11. Xiaoran Hu, Yi Gong, Zidan Cao, Zibo Huang, Jiao Sha, Yu Li, Tao Li, Baozeng Ren.  (2020)  Solubility, Hansen solubility parameter and thermodynamic properties of etodolac in twelve organic pure solvents at different temperatures.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2020.113779]

12. Zidan Cao, Ruke Zhang, Xiaoran Hu, Jiao Sha, Gaoliang Jiang, Yu Li, Tao Li, Baozeng Ren.  (2020)  Thermodynamic modelling, Hansen solubility parameter and solvent effect of oxaprozin in thirteen pure solvents at different temperatures.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2020.106239]

13. Hongwei Li, Zhigang Tang, Zhimin He, Xia Gui, Longpeng Cui, Xian-zhong Mao.  (2020)  Structure-activity relationship for CO2 absorbent.  ENERGY,      [PMID:] [10.1016/j.energy.2020.117166]

14. Chaochen Du, Zhiping Du, Bingwen Long, Hongmei Du, Zhiguo Yan, Xia Yin.  (2019)  Isobaric Vapor–Liquid Equilibria of Binary Mixtures of Diethyl Carbonate with Methyl Acetate, n-Propyl Acetate, or Amyl Acetate at 100.17 kPa.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.9b00068]

15. Lili Zhang, Lina Pan, Xiaoming Chen, Defu Xu, Xianbin Wang, Rui Zhou, Imran Ali, Bensheng Wang, Peng Gao, Min Huang, Hao Chen, Xiaoxue Dai, Ruiqi Xue.  (2025)  Analysis of aroma component changes and identification of irradiation markers in Luzhou-flavor liquor within one year after electron beam irradiation.  Food Chemistry-X,      [PMID:40231124] [10.1016/j.fochx.2025.102349]

16. Hexia Ding, Jiekai Yang, Mai Cheng, Xuanchen Li, Maodie Zeng, Wei Yang, Qian Wu, Xiaoye Luo, Juan Zhao, Xiande Li, Shuyi Qiu, Jianli Zhou.  (2024)  Comparative characterization of key compounds of Sauce-flavored rounded-Baijiu in northern and southern China and the potential possibility of similar quality of their combined products.  Food Chemistry-X,      [PMID:39582653] [10.1016/j.fochx.2024.101970]

17. Xiaodong Peng, Wenyan Wu, Yiqian Ma, Feilong Shao, Yingzi Zhang, Yongyu Feng, Huan Wang.  (2024)  Differential analysis of stable isotopes and volatile flavor substances in jiangxiangxing baijiu from two different processes.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2024.116913]

18. Hailong Ru, Haiyue Xu, Qu Li, Yougui Yu, Qing Zheng.  (2024)  Equilibrium of esterification in Chinese distilled liquor (Baijiu) during ageing.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2024.115735]

19. Shi-Yi Wang, Chen Li, Yu-Jie Li, Guang-Qian Liu, Zhen-Ming Lu, Li-Juan Chai, Hong-Yu Xu, Jin-Song Shi, Song-Tao Wang, Cai-Hong Shen, Xiao-Juan Zhang, Zheng-Hong Xu.  (2025)  Evolution of aroma compounds in round soy sauce aroma type baijiu during aging and the effect of aging markers on the lasting aroma in finished glass.  Food Chemistry-X,      [PMID:39906068] [10.1016/j.fochx.2025.102193]

20. Xueli Yang, Renyuan Chen, Junhai Wu, Fangqiang Yu, Fengmei Liao, Xiaobo Li, Ye Wang, Cheng Zhao, Hanren Zhang, Xinying Wu.  (2025)  Identification of key differential compounds in different quality grades of base liquor during the production of Jiang-flavored baijiu.  Food Chemistry-X,      [PMID:40115495] [10.1016/j.fochx.2025.102331]

21. Jin Lu, Zhilei Zhou, Mengyang Huang, Zhongwei Ji, Hui Qin, Jian Mao.  (2025)  Impact of Pulsed Electric Fields Combined with Dissolved Oxygen and Ferrous Ions on the Aroma and Components of Strong-Flavor Baijiu.  Foods,  14  (7): (1097).  [PMID:40238228] [10.3390/foods14071097]

22. Shuqi Xing, Wei Xie, Guangli Hu, Chaocheng Luo, Hong Zhu, Laping He, Cuiqin Li, Xiao Wang, Xuefeng Zeng.  (2024)  The synthesis of cinnamyl acetate and deacetyl-7-aminocephalosporanic acid by a GDSL-type esterase and its substrate specificity analysis.  ENZYME AND MICROBIAL TECHNOLOGY,      [PMID:39471645] [10.1016/j.enzmictec.2024.110532]

23. Lijun Ling, Rongxiu Mo, Wenyue Zhang, Yijuan Jiang, Fanjin Kong, Lijun Feng, Yao Li, Rui Yue, Yongpeng Zhou.  (2025)  Unravelling the inhibition mechanism of 1-octene-3-ol combined with 3-heptene-2-one on Aspergillus flavus and its application in the preservation of wolfberries.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2025.113462]

24. Wei Dai, Wenjun Tan, Xuepeng Chen, Jilei Wang, Yougui Yu, Qing Zheng.  (2025)  Why aging matters: Acetaldehyde-acetal interconversion in Baijiu.  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2025.108222]

25. Bin Lin, Fen Wang, Hongliang Wang, Xinsheng Huang, Xueqin Liu, Xuechun Wang, Chihua Wang, Yan Xing, Chunqing Dai, Yi Zheng.  (2025)  Determination of Theophylline Across Biological, Environmental and Food Matrices Using Liquid-Phase Microextraction Coupled with LC-MS/MS.  MOLECULES,  30  (18): (3797).  [PMID:41011689] [10.3390/molecules30183797]

26. Jinying Zhou, Wenjun Rao, Shuai Hu, Xin Li, Linghua Ouyang, Shuilan Zhu.  (2025)  Unveiling aroma evolution in Chinese Te-flavor baijiu with ageing times using GC-IMS, GC-O-QTOF and electronic sensory techniques.  FOOD CHEMISTRY,      [PMID:40561756] [10.1016/j.foodchem.2025.145250]

27. Shuang Sun, Yijie Fu, Xinming Huo, Mi Luo, Quan Yu.  (2025)  Rapid detection and quantification of psychotropic drugs in blood using miniature mass spectrometry.  Green Analytical Chemistry,      [PMID:] [10.1016/j.greeac.2025.100252]

28. Qing-Ru Liu, Shun-Hua Zhang, Xiao-Juan Zhang, Zheng-Juan Zhu, Ru-Yi Li, Song-Tao Wang, Jin-Song Shi, Su-Yi Zhang, Cai-Hong Shen, Guan-Yu Fang, Qing-Qing Liu, Yong-Jun Yuan, Zheng-Hong Xu.  (2025)  Lactic acid modulates empty-cup aroma persistence in Baijiu via molecular interaction mechanisms: a case study of strong-aroma and soy-sauce-aroma Baijiu.  FOOD CHEMISTRY,      [PMID:41478090] [10.1016/j.foodchem.2025.147787]

29. Xiaotong Lyu, Qi Jiang, Kemin Linghu, Yifei Zhou, Mengqian Yu, Chunhui Wei, Liangcai Lin, Qi Zhou, Zhengshu Zhou, Cuiying Zhang.  (2026)  Digital transformation of Jiangxiangxing Baijiu production: integrating flavor compound analysis, machine learning recognition, and genetic algorithm blending of multi-rounds.  FOOD RESEARCH INTERNATIONAL,      [PMID:41794499] [10.1016/j.foodres.2026.118635]

30. Lyu Xiaotong, Wang Keen, Zhou Meiyi, Dong Yuchen, Deed Rebecca C., Lin Liangcai, Wang Guoming, Li Yanke, Ren Changcheng, Zhu Yan, Wei Chunhui, Zhang Cuiying.  (2026)  Identification of Key Aging-Related Aroma Compounds in Sesame-Flavor Baijiu via Chemometrics and Molecular Docking: Insights into Flavor Formation Mechanisms.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,  74  (34): (27218-27234).  [PMID:42690767] [10.1021/acs.jafc.6c08828]

31. Wei Cheng, Na Li, Qingyun Zhu, Gengdian Liu, Xiaoyun Hao, Chao Jiang, Lele Zhang, Xianfeng Du.  (2026)  Comparative Volatile Profiling Reveals the Chemical Association of Huangshui with Fermented Grains, Pit Mud, and Nongxiangxing Baijiu.  Foods,  15  (15): (2722).  [PMID:] [10.3390/foods15152722]