3-Cyclobutylpropanoic acid - ≥97% , CAS No.4415-84-3

CAS: 4415-84-3 Cat. No.: C633898 Molecular Weight: 128.17 EC Number: 874-689-9 PubChem CID: 13155029

GRADE & PURITY ≥97%

Synonyms

SCHEMBL1009256 | AS-42790 | cyclobutanepropionic acid | 3-CYCLOBUTYL-PROPIONIC ACID | SY132058 | MFCD08061939 | EN300-100591 | DTXSID40522771 | AKOS000302310 | FT-0746588 | Cyclobutanepropanoic acid | 3-cyclobutylpropanoicacid | 3-cyclobutylpropanoic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL1009256 | AS-42790 | cyclobutanepropionic acid | 3-CYCLOBUTYL-PROPIONIC ACID | SY132058 | MFCD08061939 | EN300-100591 | DTXSID40522771 | AKOS000302310 | FT-0746588 | Cyclobutanepropanoic acid | 3-cyclobutylpropanoicacid | 3-cyclobutylpropanoic acid

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(C1)CCC(=O)O
• IUPAC Name: 3-cyclobutylpropanoic acid
• InChIKey: VNCXJXZUMVHKNG-UHFFFAOYSA-N
• INCHI: 1S/C7H12O2/c8-7(9)5-4-6-2-1-3-6/h6H,1-5H2,(H,8,9)
• Isomeric SMILES: C1CC(C1)CCC(=O)O
• Alternate CAS: 4415-84-3
• PubChem CID: 13155029
• Molecular Weight: 128.17

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: Carbocyclic fatty acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbocyclic fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - 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 carbocyclic fatty acids. These are fatty acids containing a carbocyclic 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: 128.169 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 128.084 Da
• Monoisotopic Mass: 128.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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