4-Methylumbelliferyl caprylate - ≥98% , CAS No.20671-66-3

CAS: 20671-66-3 Cat. No.: M331442 Molecular Weight: 302.36 EC Number: 803-341-0

GRADE & PURITY ≥98%

Synonyms

D94606 | AKOS022172993 | PD094642 | SY316271 | 4-Methylumbelliferyl octanoate | 4-METHYLUMBELLIFERYLCAPRYLATE | 4-methyl-2-oxo-2H-chromen-7-yloctanoate | M-5526 | AS-75655 | MFCD00038659 | MUCAP | DTXSID80174718 | Octanoic acid,4-methyl-2-oxo-2H-1-benzopy

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

4-Methylumbelliferyl caprylate is a fluorogenic substrate for esterase with C8 activity yielding a blue fluorescent solution upon cleavage. Employed in the identification of Salmonella spp. based on the detection of caprylate esterase.

Specifications

Synonyms

D94606 | AKOS022172993 | PD094642 | SY316271 | 4-Methylumbelliferyl octanoate | 4-METHYLUMBELLIFERYLCAPRYLATE | 4-methyl-2-oxo-2H-chromen-7-yloctanoate | M-5526 | AS-75655 | MFCD00038659 | MUCAP | DTXSID80174718 | Octanoic acid, 4-methyl-2-oxo-2H-1-benzopy

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762400
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762400
• Canonical Smiles: CCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
• IUPAC Name: (4-methyl-2-oxochromen-7-yl) octanoate
• InChIKey: WZEWYQWWSCVHCP-UHFFFAOYSA-N
• INCHI: 1S/C18H22O4/c1-3-4-5-6-7-8-17(19)21-14-9-10-15-13(2)11-18(20)22-16(15)12-14/h9-12H,3-8H2,1-2H3
• Isomeric SMILES: CCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
• Molecular Weight: 302.36
• Reaxy-Rn: 10569451
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10569451&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarins and derivatives
• Alternative Parents: Phenol esters 1-benzopyrans Pyranones and derivatives Fatty acid esters Heteroaromatic compounds Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumarin - Benzopyran - Phenol ester - 1-benzopyran - Fatty acid ester - Pyranone - Benzenoid - Pyran - Fatty acyl - Heteroaromatic compound - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
• 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

• Solubility: Soluble in ethyl acetate (~50 mg/ml), methanol, water, and acetone (>10 mg/ml).
• Sensitivity: Light & Moisture sensitive
• Refractive Index: n20D1.53 (Predicted)
• Molecular Weight: 302.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 302.152 Da
• Monoisotopic Mass: 302.152 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 427.000
• 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