benzyl 4-hydroxybutanoate , CAS No.91970-62-6

CAS: 91970-62-6 Cat. No.: B669611 Formula: C₁₁H₁₄O₃ Peso molecolare: 194.23 PubChem CID: 14443958

Storage

Room temperature

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

1.6

Nomi e identificatori

Sorrisi canonici

OCCCC(=O)OCC1=CC=CC=C1

IUPAC Name

benzyl 4-hydroxybutanoate

InChIKey

CRXCATWWXVJNJF-UHFFFAOYSA-N

INCHI

1S/C11H14O3/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2

Isomeri SMILES

C1=CC=C(C=C1)COC(=O)CCCO

PubChem CID

14443958

Peso molecolare

194.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 194.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 162.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

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

The CAS Number is 91970-62-6, the molecular formula is C11H14O3, and the molecular weight is 194.23 g/mol. InChIKey CRXCATWWXVJNJF-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.