1-(prop-2-en-1-yl)cyclobutane-1-carboxylic acid - ≥97% , CAS No.1193397-42-0

CAS: 1193397-42-0 Cat. No.: C627242 Molecular Weight: 140.18 EC Number: 961-914-1 PubChem CID: 54460225

GRADE & PURITY ≥97%

Synonyms

1-(prop-2-en-1-yl)cyclobutane-1-carboxylic acid | 1193397-42-0 | 1-prop-2-enylcyclobutane-1-carboxylic acid | 1-allylcyclobutanecarboxylic acid | SCHEMBL16151058 | MFCD19229282 | AKOS006376326 | AB91312 | AS-78407 | EN300-151914 | P18623 | 1-(prop-2-en-1-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(prop-2-en-1-yl)cyclobutane-1-carboxylic acid | 1193397-42-0 | 1-prop-2-enylcyclobutane-1-carboxylic acid | 1-allylcyclobutanecarboxylic acid | SCHEMBL16151058 | MFCD19229282 | AKOS006376326 | AB91312 | AS-78407 | EN300-151914 | P18623 | 1-(prop-2-en-1-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C=CCC1(CCC1)C(=O)O
• IUPAC Name: 1-prop-2-enylcyclobutane-1-carboxylic acid
• InChIKey: XBCOSOXSXIPKGH-UHFFFAOYSA-N
• INCHI: 1S/C8H12O2/c1-2-4-8(7(9)10)5-3-6-8/h2H,1,3-6H2,(H,9,10)
• Isomeric SMILES: C=CCC1(CCC1)C(=O)O
• PubChem CID: 54460225
• Molecular Weight: 140.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Branched fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
• 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: 140.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 140.084 Da
• Monoisotopic Mass: 140.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 157.000
• 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