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5-Isopropyl-3-(methoxycarbonyl)-2H-cyclohepta[b]furan-2-one - >98.0%(GC), high purity , CAS No.99909-62-3

COA

Grade & Purity:

≥98%(GC)

Cas Number: 99909-62-3
Molecular Weight: 246.26
Beilstein Registry Number: 18(3/4)5611
PubChem CID: 10060462

In stock

Item Number

I157636

Grouped product items
SKU	Size	Availability	Price	Qty
I157636-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$35.90
I157636-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$135.90

View related series

Carbonyl compound (2335) lactone (49)

Basic Description

Synonyms	D91193 \| DTXSID20434964 \| MFCD08276383 \| methyl 2-oxo-5-(propan-2-yl)-2H-cyclohepta[b]furan-3-carboxylate \| SCHEMBL10416090 \| 3-methoxycarbonyl-5-isopropyl-2H-cyclohepta[b]furan-2-one \| AKOS015838416 \| I0657 \| methyl 2-oxo-5-propan-2-ylcyclohepta[b]furan-
Specifications & Purity	≥98%(GC)
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Cycloheptafurans

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Cycloheptafurans
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Cycloheptafurans
Alternative Parents	Furoic acid esters Furan-3-carboxylic acid esters Methyl esters Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Cycloheptafuran - Furoic acid ester - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Furan - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
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

IUPAC Name	methyl 2-oxo-5-propan-2-ylcyclohepta[b]furan-3-carboxylate
INCHI	InChI=1S/C14H14O4/c1-8(2)9-5-4-6-11-10(7-9)12(13(15)17-3)14(16)18-11/h4-8H,1-3H3
InChIKey	HOVPKDFNWCKKGB-UHFFFAOYSA-N
Smiles	CC(C)C1=CC2=C(C(=O)OC2=CC=C1)C(=O)OC
Isomeric SMILES	CC(C)C1=CC2=C(C(=O)OC2=CC=C1)C(=O)OC
Molecular Weight	246.26
Beilstein	18(3/4)5611
Reaxy-Rn	230095
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=230095&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	126 °C
Molecular Weight	246.260 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	246.089 Da
Monoisotopic Mass	246.089 Da
Topological Polar Surface Area	52.600 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	530.000
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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