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

CAS: 618-45-1 Cat. No.: I136677 Summenformel: C₉H₁₂O Molekulargewicht: 136.19 Beilstein Registry Number: 6505 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥98%(GC)

Storage

Protected from light,Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

508808835

Kanonisches Lächeln

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

Isomere SMILES

CC(C)C1=CC(=CC=C1)O

RTECS

SL5800000

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Very Slightly)
• Empfindlichkeit: Light sensitive
• Molekulargewicht: 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