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3-(4-Ethoxy-3-methoxyphenyl)propanoic acid , CAS No.30044-91-8
Basic Description
Synonyms
3-(4-ethoxy-3-methoxyphenyl)propanoic acid | 30044-91-8 | 3-(4-Ethoxy-3-methoxyphenyl)propionic acid | 3-(4-ethoxy-3-methoxyphenyl)propanoicacid | MFCD06823980 | 3-{4-ethoxy-3-methoxyphenyl}propionic acid | SCHEMBL3690496 | DTXSID30429341 | BTKVFGHQNRGQIB-UHFFFAOYSA-N | AK
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3-phenylpropanoic-acid - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
External Descriptors
Not available
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
IUPAC Name
3-(4-ethoxy-3-methoxyphenyl)propanoic acid
INCHI
InChI=1S/C12H16O4/c1-3-16-10-6-4-9(5-7-12(13)14)8-11(10)15-2/h4,6,8H,3,5,7H2,1-2H3,(H,13,14)
InChIKey
BTKVFGHQNRGQIB-UHFFFAOYSA-N
Smiles
CCOC1=C(C=C(C=C1)CCC(=O)O)OC
Isomeric SMILES
CCOC1=C(C=C(C=C1)CCC(=O)O)OC
Molecular Weight
224.25
Reaxy-Rn
2119591
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2119591&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
224.250 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
224.105 Da
Monoisotopic Mass
224.105 Da
Topological Polar Surface Area
55.800 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
217.000
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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