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

COA

Grade & Purity:

≥98%

Cas Number: 28940-11-6
Molecular Weight: 178.19
MDL number: MFCD07371373
PubChem CID: 120101
PubChem SID: 488187631

In stock

Item Number

M120048

Grouped product items
SKU	Size	Availability	Price
M120048-1g	1g	5	$9.90
M120048-5g	5g	5	$36.90
M120048-25g	25g	4	$133.90
M120048-100g	100g	2	$482.90

Basic Description

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 Temp	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.
Product Description	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.

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
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

Names and Identifiers

Pubchem Sid	488187631
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488187631
IUPAC Name	7-methyl-1,5-benzodioxepin-3-one
INCHI	InChI=1S/C10H10O3/c1-7-2-3-9-10(4-7)13-6-8(11)5-12-9/h2-4H,5-6H2,1H3
InChIKey	SWUIQEBPZIHZQS-UHFFFAOYSA-N
Smiles	CC1=CC2=C(C=C1)OCC(=O)CO2
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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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9 results found

Lot Number	Certificate Type	Date	Item
L2419456	Certificate of Analysis	Apr 12, 2024	M120048
C2314631	Certificate of Analysis	Dec 15, 2022	M120048
C2314644	Certificate of Analysis	Dec 15, 2022	M120048
C2314632	Certificate of Analysis	Dec 15, 2022	M120048
C2314643	Certificate of Analysis	Dec 15, 2022	M120048
C2314642	Certificate of Analysis	Dec 15, 2022	M120048
C2315379	Certificate of Analysis	Dec 15, 2022	M120048
C2315427	Certificate of Analysis	Dec 15, 2022	M120048
C2315390	Certificate of Analysis	Dec 15, 2022	M120048

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 Å²
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

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