1-ethynylcyclopropanecarboxylic acid - ≥97% , CAS No.933755-97-6

CAS: 933755-97-6 Cat. No.: E635190 Formula: C₆H₆O₂ Molecular Weight: 110.11 EC Number: 853-584-1 PubChem CID: 55302005

GRADE & PURITY ≥97%

Synonyms

SY060926 | SCHEMBL11290454 | A903937 | 1-Ethynylcyclopropane carboxylic acid | AM806590 | Z1205656207 | ethynylcyclopropanecarboxylic | SB40430 | DTXSID10717713 | AKOS006383989 | DS-8681 | 1-ethynylcyclopropanecarboxylic acid | 1-ethynylcyclopropanecarbox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY060926 | SCHEMBL11290454 | A903937 | 1-Ethynylcyclopropane carboxylic acid | AM806590 | Z1205656207 | ethynylcyclopropanecarboxylic | SB40430 | DTXSID10717713 | AKOS006383989 | DS-8681 | 1-ethynylcyclopropanecarboxylic acid | 1-ethynylcyclopropanecarbox

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Canonical Smiles

C#CC1(CC1)C(=O)O

IUPAC Name

1-ethynylcyclopropane-1-carboxylic acid

InChIKey

XDVAOWPOJWYAHA-UHFFFAOYSA-N

INCHI

1S/C6H6O2/c1-2-6(3-4-6)5(7)8/h1H,3-4H2,(H,7,8)

Isomeric SMILES

C#CC1(CC1)C(=O)O

Alternate CAS

933755-97-6

PubChem CID

55302005

Molecular Weight

110.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Cyclopropanecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropanecarboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Acetylides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclopropanecarboxylic acid - Acetylide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring.
• 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: 110.110 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 110.037 Da
• Monoisotopic Mass: 110.037 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 168.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 933755-97-6, the molecular formula is C6H6O2, and the molecular weight is 110.11 g/mol. InChIKey XDVAOWPOJWYAHA-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.