3-(hydroxymethyl)oxetane-3-carboxylic acid - ≥97% , CAS No.1379325-60-6

CAS: 1379325-60-6 Cat. No.: O628754 Molecular Weight: 132.12 EC Number: 824-427-4 PubChem CID: 71755914

GRADE & PURITY ≥97%

Synonyms

SY014729 | 3-(hydroxymethyl)oxetane-3-carboxylic acid | AKOS023600567 | MFCD20040523 | 1379325-60-6 | SCHEMBL17960169 | 3-(Hydroxymethyl)oxetane-3-carboxylicAcid | 3-Oxetanecarboxylic acid, 3-(hydroxymethyl)- | EN300-105693 | OBAXXYDVDRRLAY-UHFFFAOYSA-N |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY014729 | 3-(hydroxymethyl)oxetane-3-carboxylic acid | AKOS023600567 | MFCD20040523 | 1379325-60-6 | SCHEMBL17960169 | 3-(Hydroxymethyl)oxetane-3-carboxylicAcid | 3-Oxetanecarboxylic acid, 3-(hydroxymethyl)- | EN300-105693 | OBAXXYDVDRRLAY-UHFFFAOYSA-N |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(CO1)(CO)C(=O)O
• IUPAC Name: 3-(hydroxymethyl)oxetane-3-carboxylic acid
• InChIKey: OBAXXYDVDRRLAY-UHFFFAOYSA-N
• INCHI: 1S/C5H8O4/c6-1-5(4(7)8)2-9-3-5/h6H,1-3H2,(H,7,8)
• Isomeric SMILES: C1C(CO1)(CO)C(=O)O
• Alternate CAS: 1379325-60-6
• PubChem CID: 71755914
• Molecular Weight: 132.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Oxetanes Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Beta-hydroxy acid - Oxetane - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carbonyl group - Alcohol - Organooxygen compound - Organic oxide - Primary alcohol - Organic oxygen compound - Hydrocarbon derivative - Aliphatic heteromonocyclic 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

Chemical and Physical Properties

• Molecular Weight: 132.110 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 132.042 Da
• Monoisotopic Mass: 132.042 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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

References

1. Changyun Quan, Yue Zhang, Yuanyuan Liu, Liping Wen, Haixia Yang, Xueqin Huang, Minghui Yang, Binjie Xu.  (2024)  Electrochemical Glucose Sensor Based on Dual Redox Mediators.  Biosensors-Basel,  15  (1): (9).  [PMID:39852060] [10.3390/bios15010009]