GRADE & PURITY Standard for GC, ≥99.5%

Synonyms

EINECS 202-704-5 | Isopropilbenzene | CUMENE [IARC] | CUMENE [MI] | Benzene, isopropyl | Benzene, isopropyl- | Propane, 2-phenyl | Propane, 2-phenyl- | Cumene, 98% | NSC 8776 | NSC8776 | NSC-8776 | Cumene, analytical standard | 4-isopropyl benzene | AKOS0

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

EINECS 202-704-5 | Isopropilbenzene | CUMENE [IARC] | CUMENE [MI] | Benzene, isopropyl | Benzene, isopropyl- | Propane, 2-phenyl | Propane, 2-phenyl- | Cumene, 98% | NSC 8776 | NSC8776 | NSC-8776 | Cumene, analytical standard | 4-isopropyl benzene | AKOS0

Specifications & Purity

Standard for GC, ≥99.5%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice, FedEx DG Service

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

Grade

Standard for GC

Purity

≥99.5%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=CC=C1
• IUPAC Name: cumene
• InChIKey: RWGFKTVRMDUZSP-UHFFFAOYSA-N
• INCHI: 1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
• Isomeric SMILES: CC(C)C1=CC=CC=C1
• WGK Germany: 1
• RTECS: GR8575000
• UN Number: 1918
• Packing Group: III
• Molecular Weight: 120.19
• Beilstein: 1236613
• Reaxy-Rn: 1236613
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1236613&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• External Descriptors: an aromatic compound

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(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Associated Targets(non-human)

Plasmodium falciparum (966862 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: Heat sensitive
• Refractive Index: 1.4914
• Flash Point(°F): 87.8 °F
• Flash Point(°C): 31.0 °C
• Boil Point(°C): 152-154°C
• Melt Point(°C): -96.0°C
• Molecular Weight: 120.190 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 120.094 Da
• Monoisotopic Mass: 120.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 68.100
• 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. Tian-Tian Ma, Cheng Yang, Hai-Long Qian, Piming Ma, Tianxi Liu, Xiu-Ping Yan.  (2023)  Trifluoromethyl-Functionalized 2D Covalent Organic Framework for High-Resolution Separation of Isomers.  ACS Applied Materials & Interfaces,      [PMID:37367939] [10.1021/acsami.3c05369]

2. Yue Sun, Yanbo Liu, Gangsen Yue, Jinhui Cao, Chong Li, Jie Ma.  (2023)  Vapor-phase biodegradation and natural attenuation of petroleum VOCs in the unsaturated zone: A microcosm study.  CHEMOSPHERE,      [PMID:37343641] [10.1016/j.chemosphere.2023.139275]

3. Zhicheng Chen, Yuchan Deng, Guangxing Yang, Ya-Nan Zhu, Qiao Zhang, Zhiting Liu, Yonghai Cao, Feng Peng.  (2023)  Understanding of Cumene Oxidation Catalyzed by Metal–Nitrogen–Carbon through Theoretical Simulations and Kinetic Validation.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.3c00676]

4. Hui Li, Keren Agyekumwaa Addo, Yi-gang Yu, Xing-long Xiao.  (2023)  Effects of cuminaldehyde combined with mild heat against Salmonella enterica serovar Typhimurium in powdered infant formula.  FOOD CONTROL,      [PMID:] [10.1016/j.foodcont.2023.109663]

5. Zhihui Liu, Siyuan Sun, Fan Yang, Hongchen Liu, Yang Sun, Na Ta, Ge Zhang, Sai Che, Yongfeng Li.  (2022)  Synergistic effect of Fe/CuNC dual single-atom catalyst for CH bond oxidation.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:36427420] [10.1016/j.jcis.2022.11.005]

6. Hui Li, Yan-yan Huang, Keren Agyekumwaa Addo, Ze-xuan Huang, Yi-gang Yu, Xing-long Xiao.  (2022)  Transcriptomic and proteomic analysis of Staphylococcus aureus response to cuminaldehyde stress.  INTERNATIONAL JOURNAL OF FOOD MICROBIOLOGY,      [PMID:36122481] [10.1016/j.ijfoodmicro.2022.109930]

7. Suijun Yang, Jiong Ding, Xingci Zhang, Shuliang Ye, Zichao Guo, Wanghua Chen.  (2022)  Fusion method of model-free and model-fitting for complex reactions in accelerating rate calorimetry.  THERMOCHIMICA ACTA,      [PMID:] [10.1016/j.tca.2022.179212]

8. Hui Li, Mao Zhang, Keren Agyekumwaa Addo, Yigang Yu, Xinglong Xiao.  (2021)  Action mode of cuminaldehyde against Staphylococcus aureus and its application in sauced beef.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2021.112924]

9. Xiao-Qiao Zhao, Wen-Qian Wu, Hua-bo Li, Wang-Hua Chen, Zi-Chao Guo, Li-Ping Chen.  (2021)  Pressure-identification method in adiabatic calorimetry: Determining decomposition mechanism model from initial conversion based on experimental pressure data.  THERMOCHIMICA ACTA,      [PMID:] [10.1016/j.tca.2021.178997]

10. HanShuang Liu, KaiJun Wang, XiaoYan Cao, JiaXin Su, Zhenggui Gu.  (2021)  A new highly active La2O3–CuO–MgO catalyst for the synthesis of cumyl peroxide by catalytic oxidation.  RSC Advances,  11  (21): (12532-12542).  [PMID:35423823] [10.1039/D1RA00176K]

11. Xue Li, Yuan-Yuan Cui, Cheng-Xiong Yang.  (2020)  Covalent coupling fabrication of microporous organic network bonded capillary columns for gas chromatographic separation.  TALANTA,      [PMID:33379116] [10.1016/j.talanta.2020.121914]

12. Kaikai Liu, Tiefeng Wang, Minghan Han.  (2020)  Rational design of efficient steric catalyst for isomerization of 2-methyl-3-butenenitrile.  Molecular Catalysis,      [PMID:] [10.1016/j.mcat.2020.111259]

13. Le Sang, Xudong Feng, Jiacheng Tu, Bingqi Xie, Guangsheng Luo, Jisong Zhang.  (2020)  Investigation of external mass transfer in micropacked bed reactors.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2020.124793]

14. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.  (2016)  Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27423773] [10.1016/j.chroma.2016.07.029]

15. Kang Qin, Kai Wang, Yang Li, Fanhe Kong, Tao Wang.  (2015)  High-pressure phase behavior of 1-ethyl-3-methylimidazolium tetrafluoroborate and carbon dioxide system.  RSC Advances,  5  (41): (32416-32420).  [PMID:] [10.1039/C5RA03866A]

16. Xueyan Zhang, Hongyun Ji, Xudong Zhang, Zhen Wang, Dan Xiao.  (2015)  Capillary column coated with graphene quantum dots for gas chromatographic separation of alkanes and aromatic isomers.  Analytical Methods,  7  (7): (3229-3237).  [PMID:] [10.1039/C4AY03068K]

17. Jun-Hui Zhang, Sheng-Ming Xie, Mei Zhang, Min Zi, Pin-Gang He, Li-Ming Yuan.  (2014)  Novel Inorganic Mesoporous Material with Chiral Nematic Structure Derived from Nanocrystalline Cellulose for High-Resolution Gas Chromatographic Separations.  ANALYTICAL CHEMISTRY,      [PMID:25188539] [10.1021/ac502073g]

18. Hu Meng, Yuyu Wei, Liang Feng.  (2024)  A microchip gas chromatography column assembly with a 3D metal printing micro column oven and a flexible stainless-steel column.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38843573] [10.1016/j.chroma.2024.465036]

19. Yixin Kuang, Suxin Zhou, Cheng Mao, Xiaoying Feng, Juan Zheng, Gangfeng Ouyang.  (2024)  Cascading in-situ grown UiO-66 and alternative calix[n]arenes for high-resolution isomer separation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.129313]

20. Xingrui Yu, Chao Xiong, Yichao Liang, Xiantai Zhou, Can Xue.  (2024)  Construction of a highly stable natural silicate-supported molybdenum catalyst for efficient epoxidation of olefins.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:38246052] [10.1016/j.jcis.2024.01.117]

21. Yang Suijun, Xu Qiyue, Ye Weitao, Ye Shuliang.  (2024)  Kinetic predictions of accelerating rate calorimetry based on isoconversional methods.  JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY,  149  (9): (3795-3808).  [PMID:] [10.1007/s10973-024-12980-5]

22. Qianchun Zhang, Yuxian Zhao, Zhaoru Ban, Li Jiang, Shan Tang.  (2024)  Synthesis of Mesoporous SiO2 Nanomicrospheres for the Efficient Cataluminescence Sensing of Isobutyraldehyde.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.4c02931]

23. Houchun Yan, He Ma, Xuqiang Li, Shaolong Dong, Qingsong Li.  (2025)  Separation of higher-rank phenols from coal tar models: a combination of experiment and mechanism analysis.  JOURNAL OF CHEMICAL THERMODYNAMICS,      [PMID:] [10.1016/j.jct.2025.107550]

24. Wen-Chao Deng, Hai-Long Qian, Cheng Yang, Shu-Ting Xu, Xiu-Ping Yan.  (2023)  General Two-Step Method for the Fabrication of Covalent-Organic Framework-Bound Open-Tubular Capillary Columns for High-Resolution Gas Chromatography Separation of Isomers.  ACS Applied Materials & Interfaces,      [PMID:37963803] [10.1021/acsami.3c13853]

25. Xue Xiong, Meiling Qi.  (2018)  Hexagonal boron nitride stationary phase for gas chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30100014] [10.1016/j.chroma.2018.07.008]

26. Jianhui Xie, Bing Li, Huijing Liu, Yijun Li, Jian-Bo He, Yanzhen Zheng, Kai-Chung Lau, Tai-Chu Lau.  (2020)  Hydrogen atom transfer in the oxidation of alkylbenzenesulfonates by ferrate(VI) in aqueous solutions.  DALTON TRANSACTIONS,  50  (2): (715-721).  [PMID:33346261] [10.1039/D0DT03245J]

27. Shuying Tian, Jing Dai, Zhengjian Li, Qiqi Wu, Guangxu Chen.  (2025)  Transforming polystyrene wastes into aromatic products near ambient temperature with aluminium chloride.  GREEN CHEMISTRY,  27  (26): (7908-7917).  [PMID:] [10.1039/D5GC02420J]

28. Haodong Chen, Qi Ping, Zhen Zhang, Zhe An, Jian Zhang, Xin Shu, Yanru Zhu, Jing He.  (2026)  Distribution effects of supported metals in exothermic hydrogenation.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2026.123324]