The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser.
For the best experience on our site, be sure to turn on Javascript in your browser.
This is a demo store. No orders will be fulfilled.
We use cookies to keep things working smoothly and to improve your experience.
Choose what’s okay for you below. See our Cookie Policy .
Accept Cookies
4-Isopropylbenzoic acid - 98%, high purity , CAS No.536-66-3
Basic Description
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 Temp
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.
Taxonomic Classification
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488181193
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488181193
IUPAC Name
4-propan-2-ylbenzoic acid
INCHI
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)
InChIKey
CKMXAIVXVKGGFM-UHFFFAOYSA-N
Smiles
CC(C)C1=CC=C(C=C1)C(=O)O
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
Citations of This Product
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,
327
(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).
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,
957
(177691).
Solution Calculators
Molarity Calculator
Determine the necessary mass, volume, or concentration for preparing a solution.
Dilution Calculator
Determine the dilution needed to prepare a stock solution.
Reconstitution Calculator
Shall we send you a message when we have discounts available?
Remind me later
Allow
Thank you! Please check your email inbox to confirm.
Oops! Notifications are disabled.
3 Citations
D2509445