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5,7-Di-tert-butyl-3-(3,4-dimethylphenyl)benzofuran-2(3H)-one - 98.0%, high purity , CAS No.164391-52-0

COA

Grade & Purity:

≥98%

Cas Number: 164391-52-0
Molecular Weight: 350.5
MDL number: MFCD30729989
PubChem CID: 9950307
PubChem SID: 488196463

In stock

Item Number

D404287

Grouped product items
SKU	Size	Availability	Price
D404287-5g	5g	2	$22.90
D404287-25g	25g	2	$72.90
D404287-100g	100g	2	$214.90
D404287-500g	500g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$648.90

View related series

Carbonyl compound (2335) lactone (49)

Basic Description

Synonyms	5,7-di-tert-butyl-3-(3,4-dimethylphenyl)-2,3-dihydro-1-benzofuran-2-one \| CYHYIIFODCKQNP-UHFFFAOYSA-N \| SY247201 \| 66Z7T9UCWM \| AKOS030631720 \| UNII-66Z7T9UCWM \| 5,7-di-tert-butyl-3-(3,4-dimethyl-phenyl)-3h benzofuran-2-one \| 2(3H)-Benzofuranone, 5,7-bis(
Specifications & Purity	≥98%

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Coumarans
    - Subclass 1-phenylcoumarans

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Coumarans
Subclass	1-phenylcoumarans
Intermediate Tree Nodes	Not available
Direct Parent	1-phenylcoumarans
Alternative Parents	Benzofurans o-Xylenes Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-phenylcoumaran - Benzofuran - O-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-phenylcoumarans. These are compounds containing a coumaran ring system substituted at the 1-position with phenyl 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	488196463
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488196463
IUPAC Name	5,7-ditert-butyl-3-(3,4-dimethylphenyl)-3H-1-benzofuran-2-one
INCHI	InChI=1S/C24H30O2/c1-14-9-10-16(11-15(14)2)20-18-12-17(23(3,4)5)13-19(24(6,7)8)21(18)26-22(20)25/h9-13,20H,1-8H3
InChIKey	CYHYIIFODCKQNP-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1)C2C3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)OC2=O)C
Isomeric SMILES	CC1=C(C=C(C=C1)C2C3=C(C(=CC(=C3)C(C)(C)C)C(C)(C)C)OC2=O)C
Molecular Weight	350.5
Reaxy-Rn	8341716
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8341716&ln=

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

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

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
B2301689	Certificate of Analysis	Sep 24, 2022	D404287
B2301830	Certificate of Analysis	Sep 24, 2022	D404287
B2301733	Certificate of Analysis	Sep 24, 2022	D404287
B2301736	Certificate of Analysis	Sep 24, 2022	D404287
B2301737	Certificate of Analysis	Sep 24, 2022	D404287
B2301735	Certificate of Analysis	Sep 24, 2022	D404287
B2301721	Certificate of Analysis	Sep 24, 2022	D404287
F2530367	Certificate of Analysis	Sep 24, 2022	D404287

Chemical and Physical Properties

Solubility	Soluble in Acetone
Melt Point(°C)	134 °C
Molecular Weight	350.500 g/mol
XLogP3	7.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	350.225 Da
Monoisotopic Mass	350.225 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	523.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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