3-Isopropylphenol - ≥98%(GC) , CAS No.618-45-1

CAS: 618-45-1 Cat. No.: I136677 Molecular Weight: 136.19 Beilstein Registry Number: 6505 EC Number: 210-551-0

GRADE & PURITY ≥98%(GC)

Synonyms

D87686 | Tox21_301558 | 3-Isopropylphenol | 3-isopropyl-phenol | UNII-ERD00478GH | 1219805-35-2 | 4-06-00-03214 (Beilstein Handbook Reference) | BDBM248167 | EN300-21143 | 3-iso-Propylphenol-d12 | Carvacrol derivative, 10 | Z104492878 | ISOPROPYLPHENOL, M

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

D87686 | Tox21_301558 | 3-Isopropylphenol | 3-isopropyl-phenol | UNII-ERD00478GH | 1219805-35-2 | 4-06-00-03214 (Beilstein Handbook Reference) | BDBM248167 | EN300-21143 | 3-iso-Propylphenol-d12 | Carvacrol derivative, 10 | Z104492878 | ISOPROPYLPHENOL, M

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Room temperature

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=C1)O
• IUPAC Name: 3-propan-2-ylphenol
• InChIKey: VLJSLTNSFSOYQR-UHFFFAOYSA-N
• INCHI: 1S/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3
• Isomeric SMILES: CC(C)C1=CC(=CC=C1)O
• RTECS: SL5800000
• Molecular Weight: 136.19
• Beilstein: 6505
• Reaxy-Rn: 2040880
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2040880&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: 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Very Slightly)
• Sensitivity: Light sensitive
• Molecular Weight: 136.190 g/mol
• XLogP3: 2.700
• 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. Jie Gu, Huilin Jin, Jun Hu, Jian Wang, Daqiang Yin.  (2025)  Mechanistic Insights into 3-Isopropylphenol-Induced Neurotoxicity in Zebrafish: A Network Toxicology and Molecular Docking Approach.  Toxics,  13  (4): (274).  [PMID:40278589] [10.3390/toxics13040274]