Ethyl 1-(hydroxymethyl)cyclopropanecarboxylate - ≥96% , CAS No.3697-68-5

CAS: 3697-68-5 Cat. No.: E193033 Formule: C₇H₁₂O₃ Poids moléculaire: 144.17 Numéro CE: 844-793-9

GRADE & PURITY ≥96%

Synonyms

Ethyl 1-hydroxymethylcyclopropanecarboxylate | Ethyl 1-hydroxymethyl-cyclopropanecarboxylate | SCHEMBL164041 | SY045896 | 1-hydroxymethyl-cyclopropane carboxylic acid ethyl ester | BBL103483 | DS-15134 | BCP14500 | EN300-85010 | 1-Hydroxymethylcyclopropan

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

application：

Ethyl 1-(hydroxymethyl)cyclopropanecarboxylate acts as a ligand for Suzuki coupling reaction.

Specifications

Synonymes

Ethyl 1-hydroxymethylcyclopropanecarboxylate | Ethyl 1-hydroxymethyl-cyclopropanecarboxylate | SCHEMBL164041 | SY045896 | 1-hydroxymethyl-cyclopropane carboxylic acid ethyl ester | BBL103483 | DS-15134 | BCP14500 | EN300-85010 | 1-Hydroxymethylcyclopropan

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥96%

Noms et identifiants

Pubchem Sid

504767114

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504767114

Sourires canoniques

CCOC(=O)C1(CC1)CO

IUPAC Name

ethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate

InChIKey

PAILVKQSHRJIPE-UHFFFAOYSA-N

INCHI

1S/C7H12O3/c1-2-10-6(9)7(5-8)3-4-7/h8H,2-5H2,1H3

Isomères SMILES

CCOC(=O)C1(CC1)CO

Poids moléculaire

144.17

Reaxy-Rn

2638061

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2638061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Cyclopropanecarboxylic acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Beta-hydroxy acid - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon 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

Propriétés chimiques et physiques

• Poids moléculaire: 144.170 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• 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