Benzyl Isoamyl Ether - ≥98%(GC) , CAS No.122-73-6

CAS: 122-73-6 Cat. No.: B152992 Molecular Weight: 178.28 Beilstein Registry Number: 6(2)410 EC Number: 204-570-3

GRADE & PURITY ≥98%(GC)

Synonyms

Benzene, ((3-methylbutoxy)methyl)- | Benzyl isopentyl ether | UNII-I8034PF326 | 3-CYCLOPENT-1-ENYL-ACRYLICACID | Isoamyl benzyl ether | iso-Amyl benzyl ether | MFCD00048371 | [(Isopentyloxy)methyl]benzene # | AI3-00750 | BRN 2251737 | D91076 | Isoamylbenz

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Benzene, ((3-methylbutoxy)methyl)- | Benzyl isopentyl ether | UNII-I8034PF326 | 3-CYCLOPENT-1-ENYL-ACRYLICACID | Isoamyl benzyl ether | iso-Amyl benzyl ether | MFCD00048371 | [(Isopentyloxy)methyl]benzene # | AI3-00750 | BRN 2251737 | D91076 | Isoamylbenz

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)CCOCC1=CC=CC=C1
• IUPAC Name: 3-methylbutoxymethylbenzene
• InChIKey: RXXCIBALSKQCAE-UHFFFAOYSA-N
• INCHI: 1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
• Isomeric SMILES: CC(C)CCOCC1=CC=CC=C1
• RTECS: KM9620000
• Molecular Weight: 178.28
• Beilstein: 6(2)410
• Reaxy-Rn: 2251737
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2251737&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylethers
• Alternative Parents: Dialkyl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylether - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene).
• 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

Chemical and Physical Properties

• Refractive Index: 1.48
• Flash Point(°F): 230℉
• Flash Point(°C): 110°C(lit.)
• Boil Point(°C): 236°C(lit.)
• Molecular Weight: 178.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 178.136 Da
• Monoisotopic Mass: 178.136 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 114.000
• 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