GRADE & PURITY ≥97%

Synonyms

SB22285 | 3-Oxetanecarboxylic acid, 3-hydroxy- | SY233842 | AS-53872 | P17225 | MFCD27978529 | 3-hydroxyoxetane-3-carboxylic acid | 1450997-88-2 | 3-hydroxyoxetane-3-carboxylicacid | EN300-101443 | AKOS024047186 | SCHEMBL17630212

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SB22285 | 3-Oxetanecarboxylic acid, 3-hydroxy- | SY233842 | AS-53872 | P17225 | MFCD27978529 | 3-hydroxyoxetane-3-carboxylic acid | 1450997-88-2 | 3-hydroxyoxetane-3-carboxylicacid | EN300-101443 | AKOS024047186 | SCHEMBL17630212

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CO1)(C(=O)O)O
• IUPAC Name: 3-hydroxyoxetane-3-carboxylic acid
• InChIKey: KAWRLDNYLIJABO-UHFFFAOYSA-N
• INCHI: 1S/C4H6O4/c5-3(6)4(7)1-8-2-4/h7H,1-2H2,(H,5,6)
• Isomeric SMILES: C1C(CO1)(C(=O)O)O
• Molecular Weight: 118.088
• Reaxy-Rn: 29352180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29352180&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Alpha hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Alpha hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha hydroxy acids and derivatives
• Alternative Parents: Tertiary alcohols Oxetanes Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-hydroxy acid - Tertiary alcohol - Oxetane - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha hydroxy acids and derivatives. These are organic compounds containing a carboxylic acid substituted with a hydroxyl group on the adjacent carbon.
• 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: 118.090 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 118.027 Da
• Monoisotopic Mass: 118.027 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 115.000
• 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