2,2-Dimethyl-4-(1-methylethyl)-1,3-benzodioxole - ≥95% , CAS No.201166-22-5

CAS: 201166-22-5 Cat. No.: I191914 Molecular Weight: 192.25

GRADE & PURITY ≥95%

Synonyms

Q-101527 | AKOS015999225 | 2,2-DIMETHYL-4-ISOPROPYL-1,3-BENZODIOXOLE | PROPOFOL IMPURITY L [EP IMPURITY] | DTXSID30173933 | UNII-IA7O19V7ZY | A879826 | FT-0667475 | Q27280631 | IA7O19V7ZY | 1,3-Benzodioxole, 2,2-dimethyl-4-(1-methylethyl)- | 2,2-dimethyl-

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Q-101527 | AKOS015999225 | 2, 2-DIMETHYL-4-ISOPROPYL-1, 3-BENZODIOXOLE | PROPOFOL IMPURITY L [EP IMPURITY] | DTXSID30173933 | UNII-IA7O19V7ZY | A879826 | FT-0667475 | Q27280631 | IA7O19V7ZY | 1, 3-Benzodioxole, 2, 2-dimethyl-4-(1-methylethyl)- | 2, 2-dimethyl-

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199730
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199730
• Canonical Smiles: CC(C)C1=C2C(=CC=C1)OC(O2)(C)C
• IUPAC Name: 2,2-dimethyl-4-propan-2-yl-1,3-benzodioxole
• InChIKey: DHDJXCHGRUOYCV-UHFFFAOYSA-N
• INCHI: 1S/C12H16O2/c1-8(2)9-6-5-7-10-11(9)14-12(3,4)13-10/h5-8H,1-4H3
• Isomeric SMILES: CC(C)C1=C2C(=CC=C1)OC(O2)(C)C
• Molecular Weight: 192.25
• Reaxy-Rn: 26945410
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26945410&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Cumenes Ketals Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cumene - Benzodioxole - Ketal - Benzenoid - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

• Sensitivity: Moisture sensitive
• Molecular Weight: 192.250 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 210.000
• 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