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(Z)-Butylidenephthalide - ≥95%, high purity , CAS No.72917-31-8
Basic Description
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isocoumarans
Subclass
Isobenzofuranones
Intermediate Tree Nodes
Not available
Direct Parent
Isobenzofuranones
Alternative Parents
Benzenoids Enol esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Isobenzofuranone - Benzenoid - Enol ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as isobenzofuranones. These are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
External Descriptors
2-benzofurans - gamma-lactone
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(3Z)-3-butylidene-2-benzofuran-1-one
INCHI
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-
InChIKey
WMBOCUXXNSOQHM-FLIBITNWSA-N
Smiles
CCCC=C1C2=CC=CC=C2C(=O)O1
Isomeric SMILES
CCC/C=C\1/C2=CC=CC=C2C(=O)O1
Molecular Weight
188.22
Reaxy-Rn
5145
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5145&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
188.220 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
188.084 Da
Monoisotopic Mass
188.084 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
255.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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