tert-Butyl formate - ≥98% , CAS No.762-75-4

CAS: 762-75-4 Cat. No.: T341498 Molecular Weight: 102.13 Beilstein Registry Number: 1738871 EC Number: 212-105-0 PubChem CID: 61207

GRADE & PURITY ≥98%

Synonyms

NCGC00091681-01 | NCGC00257913-01 | Formic acid, 1,1-dimethylethyl ester | InChI=1/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H | SCHEMBL1671 | Formate, t-butyl- | Formic acid-tert-butyl ester | FT-0632903 | CAS-762-75-4 | 2-Methyl-2-propyl formate | Tox21_200359 | 1,

Storage

Room temperature

Shipped In

Normal

Overview

tert|-Butyl formate is a degradation product of methyl|tert|-butyl ether.

Specifications

Synonyms

NCGC00091681-01 | NCGC00257913-01 | Formic acid, 1, 1-dimethylethyl ester | InChI=1/C5H10O2/c1-5(2, 3)7-4-6/h4H, 1-3H | SCHEMBL1671 | Formate, t-butyl- | Formic acid-tert-butyl ester | FT-0632903 | CAS-762-75-4 | 2-Methyl-2-propyl formate | Tox21_200359 | 1,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183460
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183460
• Canonical Smiles: CC(C)(C)OC=O
• IUPAC Name: tert-butyl formate
• InChIKey: RUPAXCPQAAOIPB-UHFFFAOYSA-N
• INCHI: 1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
• Isomeric SMILES: CC(C)(C)OC=O
• WGK Germany: 3
• PubChem CID: 61207
• UN Number: 3272
• Packing Group: II
• Molecular Weight: 102.13
• Beilstein: 1738871

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Drosophila melanogaster (359 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: n20D1.38
• Flash Point(°F): 15.8 °F
• Flash Point(°C): -9 °C
• Boil Point(°C): 82-83° C (lit.)
• Melt Point(°C): -66.37° C (Predicted)
• Molecular Weight: 102.130 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 102.068 Da
• Monoisotopic Mass: 102.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 61.000
• 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. Peng Liao, Songhu Yuan, Mingjie Chen, Man Tong, Wenjing Xie, Peng Zhang.  (2013)  Regulation of Electrochemically Generated Ferrous Ions from an Iron Cathode for Pd-Catalytic Transformation of MTBE in Groundwater.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:23768068] [10.1021/es401730s]