7-Methyl-1,5-benzodioxepan-3-one - ≥98% , CAS No.28940-11-6

CAS: 28940-11-6 Cat. No.: M120048 Molecular Weight: 178.19 EC Number: 249-320-4

GRADE & PURITY ≥98%

Synonyms

?Watermelon Ketone | 7-Methyl-1,5-benzodioxepan-3-one | A6348 | EINECS 249-320-4 | methyl benzodioxepinone | AS-33333 | METHYL BENZODIOXEPINONE [INCI] | 7-Methyl-2H-1,5-benzodioxepin-3(4H)-one, analytical standard | CAS-28940-11-6 | 7-Methyl-2H-1,5-benzod

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product description：

7-Methyl-2H-1,5-benzodioxepin-3(4H)-one, a synthetic fragrance ingredient, belongs to the group of marine odorants. It is sought for its olfactory impression of a seashore with floral notes. This benzodioxepinone possesses a molecular framework desirable for the study of structure-odor relationships (SOR).

Application：

7-Methyl-2H-1,5-benzodioxepin-3(4H)-one may be used as an analytical standard for the determination of the analyte in the olfactory evaluation of synthetic marine odorant formulations by various chromatographic techniques.

Specifications

Synonyms

?Watermelon Ketone | 7-Methyl-1, 5-benzodioxepan-3-one | A6348 | EINECS 249-320-4 | methyl benzodioxepinone | AS-33333 | METHYL BENZODIOXEPINONE [INCI] | 7-Methyl-2H-1, 5-benzodioxepin-3(4H)-one, analytical standard | CAS-28940-11-6 | 7-Methyl-2H-1, 5-benzod

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187631
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187631
• Canonical Smiles: CC1=CC2=C(C=C1)OCC(=O)CO2
• IUPAC Name: 7-methyl-1,5-benzodioxepin-3-one
• InChIKey: SWUIQEBPZIHZQS-UHFFFAOYSA-N
• INCHI: 1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3
• Isomeric SMILES: CC1=CC2=C(C=C1)OCC(=O)CO2
• Molecular Weight: 178.19
• Reaxy-Rn: 9903637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9903637&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Benzenoids Cyclic ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl aryl ether - Benzenoid - Cyclic ketone - Ketone - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Boil Point(°C): 91°C/0.2mmHg
• Melt Point(°C): 39°C
• Molecular Weight: 178.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.063 Da
• Monoisotopic Mass: 178.063 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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