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4-Acetoxy-3-methoxycinnamaldehyde - 95%，predominantly trans, high purity , CAS No.83071-67-4
Basic Description
Synonyms
2-Propenal, 3-[4-(acetyloxy)-3-methoxyphenyl]- | 4-acetoxy-3-methoxycinnamaldehyde | CHEBI:86579 | 2-Propenal,3-[4-(acetyloxy)-3-methoxyphenyl]-,(2E)- | (e)-2-methoxy-4-(3-oxoprop-1-enyl)phenyl acetate | Q27159260 | SCHEMBL3241263 | bmse010073 | ST055640
Specifications & Purity
≥95%(predominantly trans)
Product Description
Description
4-Acetoxy-3-methoxycinnamaldehyde is a cinnamaldehyde derivative. It is an organic building block useful in chemical synthesis.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenol esters
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenol esters
Alternative Parents
Cinnamaldehydes Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Enals Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Aldehydes
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Cinnamaldehyde - Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Enal - Alpha,beta-unsaturated aldehyde - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Carbonyl group - Aldehyde - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
External Descriptors
acetate ester - monomethoxybenzene - cinnamaldehydes
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.
Names and Identifiers
Pubchem Sid
488195637
IUPAC Name
[2-methoxy-4-[(E)-3-oxoprop-1-enyl]phenyl] acetate
INCHI
InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+
InChIKey
VEKAJHBFBMWJKI-ONEGZZNKSA-N
Smiles
CC(=O)OC1=C(C=C(C=C1)C=CC=O)OC
Isomeric SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C=O)OC
Molecular Weight
220.22
Reaxy-Rn
2506076
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2506076&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
97-100 °C
Molecular Weight
220.220 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
5
Exact Mass
220.074 Da
Monoisotopic Mass
220.074 Da
Topological Polar Surface Area
52.600 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
272.000
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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E2317012