Fraxinellone - ≥98% , CAS No.28808-62-0

CAS: 28808-62-0 Cat. No.: F405738 Molecular Weight: 232.28 EC Number: 683-158-9

1 Citations COA

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Fraxinellone - ≥98% CAS No(28808-62-0) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥98%

Synonyms

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Citations of This Product References Solution Calculators Reviews

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Why this grade

≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 1 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

Pubchem Sid	504756960
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504756960
Canonical Smiles	CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3
IUPAC Name	(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
InChIKey	XYYAFLHHHZVPRN-GXTWGEPZSA-N
INCHI	1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
Isomeric SMILES	CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3
RTECS	TI3767000
UN Number	2811
Packing Group	III
Molecular Weight	232.28
Reaxy-Rn	209470
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=209470&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isobenzofurans

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isobenzofurans
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Isobenzofurans
Alternative Parents	Gamma butyrolactones Tetrahydrofurans Heteroaromatic compounds Furans Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isobenzofuran - Gamma butyrolactone - Furan - Tetrahydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
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

3D Structure

Associated Targets(Human)

ACHN (49357 Activities)

Lot Number	Certificate Type	Date	Item
L22081019	Certificate of Analysis	Sep 09, 2025	F405738
L22081020	Certificate of Analysis	Sep 09, 2025	F405738
L22081021	Certificate of Analysis	Sep 09, 2025	F405738
L22081022	Certificate of Analysis	Sep 09, 2025	F405738

Sensitivity	Heat Sensitive
Specific Rotation[α]	-39° (C=1,CHCl3)
Melt Point(°C)	116 °C
Molecular Weight	232.270 g/mol
XLogP3	2.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	232.11 Da
Monoisotopic Mass	232.11 Da
Topological Polar Surface Area	39.400 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	385.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
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