2-Isopropylphenol - ≥98%(GC) , CAS No.88-69-7

CAS: 88-69-7 Cat. No.: I157538 Molecular Weight: 136.19 EC Number: 201-852-8

GRADE & PURITY ≥98%(GC)

Synonyms

EN300-20953 | UNII-B2899Z0Q2U | isopropyl phenol | EINECS 246-699-8 | FEMA No. 3461 | O-ISOPROPYLPHENOL | o-isopropyl-phenol | o-Cumenol | STL453618 | CHEBI:38506 | ISOPROPYLPHENOL | isopropyl-phenol | NCGC00255940-01 | 3f36 | BDBM50409533 | 1-Hydroxy-3-i

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

2-Isopropylphenol is catabolized via a broad-spectrum meta cleavage pathway

Specifications

Synonyms

EN300-20953 | UNII-B2899Z0Q2U | isopropyl phenol | EINECS 246-699-8 | FEMA No. 3461 | O-ISOPROPYLPHENOL | o-isopropyl-phenol | o-Cumenol | STL453618 | CHEBI:38506 | ISOPROPYLPHENOL | isopropyl-phenol | NCGC00255940-01 | 3f36 | BDBM50409533 | 1-Hydroxy-3-i

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=CC=C1O
• IUPAC Name: 2-propan-2-ylphenol
• InChIKey: CRBJBYGJVIBWIY-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
• Isomeric SMILES: CC(C)C1=CC=CC=C1O
• WGK Germany: 3
• RTECS: SL5900000
• UN Number: 3145
• Packing Group: I
• Molecular Weight: 136.19
• Reaxy-Rn: 1363322
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1363322&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 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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: phenols

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)

MCF7 (126967 Activities)

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MDA-MB-361 (612 Activities)

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HMEC (560 Activities)

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MDA-MB-231 (73002 Activities)

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AU565 (191 Activities)

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Associated Targets(non-human)

Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Xenopus laevis (337 Activities)

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Mus musculus (284745 Activities)

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L1210 (27553 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.53
• Flash Point(°F): 224.6 °F
• Flash Point(°C): 104°C
• Boil Point(°C): 214°C
• Melt Point(°C): 12-16°C
• Molecular Weight: 136.190 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 98.900
• 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. Zhefei Hu, Yanhao Jiang, Panpan Cao, Yanjuan Liu, Yuefei Zhang, Wei Chen, Sheng Tang.  (2023)  Performance evaluation of 2-undecylimidazole/propyl methacrylate bifunctional silica gel for mixed-mode reversed-phase/anion-exchange chromatography.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108768]

2. Yan Wu, Panpan Cao, Yanhao Jiang, Yanjuan Liu, Yuefei Zhang, Wei Chen, Zhengwu Bai, Sheng Tang.  (2022)  Ingenious introduction of aminopropylimidazole to tune the hydrophobic selectivity of dodecyl-bonded stationary phase for environmental organic pollutants.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.107933]

3. Yan Wu, Kaixing Luo, Yanjuan Liu, Wei Chen, Zhengwu Bai, Sheng Tang.  (2022)  Innovative preparation of ureido/dodecyl dual-functionalized silica as a versatile mixed-mode stationary phase for high-resolution chromatographic separations.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:35085896] [10.1016/j.chroma.2022.462834]

4. 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]

5. Junji Wei, Zeyue Zhang, Zexing Zhang, Runlin Lu, Jinbiao Pang, Shifeng Yuan, Liang Fang, Li Duan, Jian Liu.  (2025)  High modulus and high Tg epoxy resin system regulation: Based on rigid frameworks of bisphenol fluorene and adamantane.  POLYMER,      [PMID:] [10.1016/j.polymer.2025.129549]