Di-tert-butyl carbonate - ≥98% , CAS No.34619-03-9

CAS: 34619-03-9 Cat. No.: D588811 Molecular Weight: 174.24 EC Number: 609-007-9

GRADE & PURITY ≥98%

Synonyms

di-t-butylcarbonate | di-tert butyl carbonate | di t-butylcarbonate | NSC-148876 | di-(t-butyl)carbonate | di(t-butyl)carbonate | Di-t-butyl carbonate | dit-butyl carbonate | di-tert.-butyl carbonate | carbonic acid di-t-butyl ester | di-t butyl carbonate

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

di-t-butylcarbonate | di-tert butyl carbonate | di t-butylcarbonate | NSC-148876 | di-(t-butyl)carbonate | di(t-butyl)carbonate | Di-t-butyl carbonate | dit-butyl carbonate | di-tert.-butyl carbonate | carbonic acid di-t-butyl ester | di-t butyl carbonate

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)OC(C)(C)C
• IUPAC Name: ditert-butyl carbonate
• InChIKey: ODCCJTMPMUFERV-UHFFFAOYSA-N
• INCHI: 1S/C9H18O3/c1-8(2,3)11-7(10)12-9(4,5)6/h1-6H3
• Isomeric SMILES: CC(C)(C)OC(=O)OC(C)(C)C
• Molecular Weight: 174.24
• Reaxy-Rn: 1762185
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1762185&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Carbonic acid diesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Carbonic acid diesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbonic acid diesters
• Alternative Parents: Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbonic acid diester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonic acid diesters. These are compounds comprising the carbonic acid diester functional group.
• 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

• Molecular Weight: 174.240 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 174.126 Da
• Monoisotopic Mass: 174.126 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 142.000
• 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

References

1. En Zhang, Peng-Yan Bai, De-Yun Cui, Wen-Chao Chu, Yong-Gang Hua, Qin Liu, Hai-Yang Yin, Yong-Jie Zhang, Shangshang Qin, Hong-Min Liu.  (2017)  Synthesis and bioactivities study of new antibacterial peptide mimics: The dialkyl cationic amphiphiles.  EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,      [PMID:29126736] [10.1016/j.ejmech.2017.10.044]