α-Bromo-α-methyl-γ-butyrolactone - ≥96% , CAS No.33693-67-3

CAS: 33693-67-3 Cat. No.: B468136 Formula: C₅H₇BrO₂ Peso molecolare: 179.01 Numero EC: 251-639-9

GRADE & PURITY ≥96%

Synonyms

3-Bromodihydro-3-methylfuran-2(3H)-one | DTXSID501301395 | MXEVTHILFFSWOG-UHFFFAOYSA-N | NSC238959 | NSC-238959 | alpha -Bromo- alpha -methyl- gamma -butyrolactone | SCHEMBL1788143 | EINECS 251-639-9 | 3-Bromo-3-methyl-2-butyrolactone | alpha-Bromo-alpha-

Storage

Room temperature

Panoramica

Description

α-Bromo-α-methyl-γ-butyrolactone is a lactone derivative. It has been reported to be hydrolyzed by paraoxonase/arylesterase (PON1), a purified rabbit serum.

Specifications

Sinonimi

3-Bromodihydro-3-methylfuran-2(3H)-one | DTXSID501301395 | MXEVTHILFFSWOG-UHFFFAOYSA-N | NSC238959 | NSC-238959 | alpha -Bromo- alpha -methyl- gamma -butyrolactone | SCHEMBL1788143 | EINECS 251-639-9 | 3-Bromo-3-methyl-2-butyrolactone | alpha-Bromo-alpha-

Specifiche e purezza

≥96%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥96%

Nomi e identificatori

Sorrisi canonici

CC1(CCOC1=O)Br

IUPAC Name

3-bromo-3-methyloxolan-2-one

InChIKey

MXEVTHILFFSWOG-UHFFFAOYSA-N

INCHI

1S/C5H7BrO2/c1-5(6)2-3-8-4(5)7/h2-3H2,1H3

Isomeri SMILES

CC1(CCOC1=O)Br

WGK Germania

3

Peso molecolare

179.01

Reaxy-Rn

1281206

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1281206&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Lactones
      • Subclass Gamma butyrolactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Lactones
• Subclass: Gamma butyrolactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma butyrolactones
• Alternative Parents: Tetrahydrofurans Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Gamma butyrolactone - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as gamma butyrolactones. These are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
• 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

Proprietà chimiche e fisiche

• Punto di infiammabilità (°F): 235.4 °F
• Punto di infiammabilità (°C): 113 °C
• Peso molecolare: 179.010 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.963 Da
• Monoisotopic Mass: 177.963 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 124.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Domande frequenti

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 33693-67-3, the molecular formula is C5H7BrO2, and the molecular weight is 179.01 g/mol. InChIKey MXEVTHILFFSWOG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.