4-Methylumbelliferyl laurate - ≥97% , CAS No.66185-71-5

CAS: 66185-71-5 Cat. No.: M330652 Molecular Weight: 358.5 EC Number: 266-227-4

GRADE & PURITY ≥97%

Synonyms

(4-methyl-2-oxochromen-7-yl) dodecanoate | DTXSID10216372 | 4-Methylumbelliferyl laurate | 4-methyl-2-oxo-2h-chromen-7-yl dodecanoate | Dodecanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester | EINECS 266-227-4 | 4-methyl-2-oxo-2h-chromen-7-yldodecanoa

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(4-methyl-2-oxochromen-7-yl) dodecanoate | DTXSID10216372 | 4-Methylumbelliferyl laurate | 4-methyl-2-oxo-2h-chromen-7-yl dodecanoate | Dodecanoic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester | EINECS 266-227-4 | 4-methyl-2-oxo-2h-chromen-7-yldodecanoa

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
• IUPAC Name: (4-methyl-2-oxochromen-7-yl) dodecanoate
• InChIKey: KDECSHRKPUAALS-UHFFFAOYSA-N
• INCHI: 1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-21(23)25-18-13-14-19-17(2)15-22(24)26-20(19)16-18/h13-16H,3-12H2,1-2H3
• Isomeric SMILES: CCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
• Molecular Weight: 358.5
• Reaxy-Rn: 10593609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10593609&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: 1-benzopyrans Pyranones and derivatives Fatty acid esters Benzenoids 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 - 1-benzopyran - Fatty acid ester - Pyranone - Fatty acyl - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Carboxylic acid ester - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - 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 chloroform (1 mg/ml-clear, colorless solution).
• Refractive Index: n20D1.52
• Boil Point(°C): 488.9° C at 760 mmHg
• Melt Point(°C): 58-59° C
• Molecular Weight: 358.500 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 358.214 Da
• Monoisotopic Mass: 358.214 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 483.000
• 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