4-Isopropylbenzoic acid - ≥98% , CAS No.536-66-3

CAS: 536-66-3 Cat. No.: I107765 Molecular Weight: 164.2 Beilstein Registry Number: 9(3)2482 EC Number: 208-642-5

GRADE & PURITY ≥98%

Synonyms

SCHEMBL105270 | Q1143809 | EINECS 208-642-5 | Benzoic acid, p-isopropyl- | AM20050172 | C06578 | Cuminsaure | UNII-6LP0WTM1JB | 4-(1-Methylethyl)benzoic acid | 4-(1-methylethyl)-benzoic acid | I0169 | Benzoic acid, 4-(1-methylethyl)- | 4-Isopropylbenzoic

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL105270 | Q1143809 | EINECS 208-642-5 | Benzoic acid, p-isopropyl- | AM20050172 | C06578 | Cuminsaure | UNII-6LP0WTM1JB | 4-(1-Methylethyl)benzoic acid | 4-(1-methylethyl)-benzoic acid | I0169 | Benzoic acid, 4-(1-methylethyl)- | 4-Isopropylbenzoic

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181193
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181193
• Canonical Smiles: CC(C)C1=CC=C(C=C1)C(=O)O
• IUPAC Name: 4-propan-2-ylbenzoic acid
• InChIKey: CKMXAIVXVKGGFM-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)C(=O)O
• WGK Germany: 3
• RTECS: DH3850500
• Molecular Weight: 164.2
• Beilstein: 9(3)2482
• Reaxy-Rn: 1907514
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Benzoic acids Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Benzoic acid or derivatives - Benzoic acid - Cumene - Phenylpropane - Benzoyl - Monocyclic benzene moiety - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• External Descriptors: cumic acid

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: Insoluble in water; Degree of Solubility in water: 152 mg/l 25 °C; Soluble in Alcohol; Slightly soluble in Ether
• Sensitivity: Air Sensitive,Heat Sensitive
• Boil Point(°C): 125 °C/0.2 mmHg
• Melt Point(°C): 117-120°C
• Molecular Weight: 164.200 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 155.000
• 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. Peng Liu, Yuanyuan Zhang, Tieying Pan, Dexiang Zhang, Lishi Chen, Changrong Sun.  (2022)  Accurately quantifying carbon structural types and predicting pyrolysis behavior of coal using solid 13C NMR Cp/MAS spectra.  FUEL,      [PMID:] [10.1016/j.fuel.2022.125092]

2. Liu Hongmei, Chang Hong, Lv Jia, Jiang Cong, Li Zhenxi, Wang Fei, Wang Hui, Wang Mingming, Liu Chongyi, Wang Xinyu, Shao Naimin, He Bingwei, Shen Wanwan, Zhang Qiang, Cheng Yiyun.  (2016)  Screening of efficient siRNA carriers in a library of surface-engineered dendrimers.  Scientific Reports,  6  (1): (1-11).  [PMID:27121799] [10.1038/srep25069]

3. Mingxing Yue, Ting Li, Yuan Huang, Bin Zhang, Zhiqing Ma.  (2024)  Environmental safety assessment of cumic acid: A comprehensive study on environmental behaviours and toxicological effects on non-target organisms.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:39608254] [10.1016/j.scitotenv.2024.177691]

4. Panpan Wu, Zhenyue Xu, Zhongqiu Meng, Ketao Chen, Hao Lin, Min Zhang, Lixin Zhang, Buchang Zhang, Hang Wu.  (2025)  Tunable dynamic engineering of cellular NAD boosts the production of antibiotics in actinomycetes.  TRENDS IN BIOTECHNOLOGY,      [PMID:40617717] [10.1016/j.tibtech.2025.06.003]