Isopropyl 4-hydroxybenzoate - ≥99% , CAS No.4191-73-5

CAS: 4191-73-5 Cat. No.: I111811 Molecular Weight: 180.2 EC Number: 224-069-3

GRADE & PURITY ≥99%

Synonyms

p-Oxybenzoesaureisopropylester | Z53833637 | FT-0627478 | Benzoic acid, 4-hydroxy-, 1-methylethyl ester | A6EOX47QK0 | AS-11940 | BDBM50428379 | EINECS 224-069-3 | Q15426255 | UNII-A6EOX47QK0 | J-521566 | 4-Hydroxybenzoic acid, 1-methylethyl ester | BENZO

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

An anti-microbial.

Specifications

Synonyms

p-Oxybenzoesaureisopropylester | Z53833637 | FT-0627478 | Benzoic acid, 4-hydroxy-, 1-methylethyl ester | A6EOX47QK0 | AS-11940 | BDBM50428379 | EINECS 224-069-3 | Q15426255 | UNII-A6EOX47QK0 | J-521566 | 4-Hydroxybenzoic acid, 1-methylethyl ester | BENZO

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504752966
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752966
• Canonical Smiles: CC(C)OC(=O)C1=CC=C(C=C1)O
• IUPAC Name: propan-2-yl 4-hydroxybenzoate
• InChIKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
• INCHI: 1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3
• Isomeric SMILES: CC(C)OC(=O)C1=CC=C(C=C1)O
• RTECS: DH2250000
• Molecular Weight: 180.2
• Reaxy-Rn: 2641564
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2641564&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
• External Descriptors: Not available

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)

CA14 Tclin Carbonic anhydrase 14 (1 Activities)

Discover Target: CA14

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA7 Tclin Carbonic anhydrase 7 (1 Activities)

Discover Target: CA7

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

Discover Target: CA14

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Boil Point(°C): 160°C
• Melt Point(°C): 86°C
• Molecular Weight: 180.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 169.000
• 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. Yang Jinling, Li Yongxin, Gong Weilei, Wang Changqin, Liu Bencheng, Sun Chengjun.  (2014)  Simultaneous Determination of Six Parabens in Foods by Matrix Liquid-Phase Dispersion Extraction Combined with High-Performance Liquid Chromatography.  Food Analytical Methods,  7  (8): (1693-1702).  [PMID:] [10.1007/s12161-014-9807-9]

2. Na Wei, Zhenjia Zheng, Yuhua Wang, Yanduo Tao, Yun Shao, Shuyun Zhu, Jinmao You, Xian-En Zhao.  (2017)  Rapid and sensitive determination of multiple endocrine-disrupting chemicals by ultrasound-assisted in situ derivatization dispersive liquid–liquid microextraction coupled with ultra-high-performance liquid chromatography/tandem mass spectrometry.  RAPID COMMUNICATIONS IN MASS SPECTROMETRY,  31  (11): (937-950).  [PMID:28370680] [10.1002/rcm.7865]

3. Wenwen Zhang, Tai-Ping Zhou, Wenjing Zou, Yuyu Wang, Kexuan Wang, Yichao Yang, Chuan Liu, Zhuochao Tu, Qingqing Liu, Yongjun Yuan.  (2025)  Formation of β-cyclodextrin inclusion complexes with a series of structurally related parabens: Preparation, physicochemical characterization and antifungal properties.  Carbohydrate Polymer Technologies and Applications,      [PMID:] [10.1016/j.carpta.2025.100924]