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3-(3-Methoxyphenyl)propionic acid - 10mM in DMSO, high purity , CAS No.10516-71-9
Basic Description
Synonyms
3-(3-Methoxyphenyl)propionic acid | 10516-71-9 | 3-(3-Methoxyphenyl)propanoic acid | 3-Methoxybenzenepropanoic acid | 3-(m-Methoxyphenyl)propionic acid | MFCD00014027 | 3-Methoxyhydrocinnamic acid | 3-(3-Methoxyphenyl)propionicacid | Benzenepropanoic acid, 3-methoxy- | 3-M
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
It can be prepared by the catalytic (palladium on charcoal) reduction of its corresponding unsaturated acid with H2.
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-(3-methoxyphenyl)propanoic acid
INCHI
InChI=1S/C10H12O3/c1-13-9-4-2-3-8(7-9)5-6-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKey
BJJQJLOZWBZEGA-UHFFFAOYSA-N
Smiles
COC1=CC=CC(=C1)CCC(=O)O
Isomeric SMILES
COC1=CC=CC(=C1)CCC(=O)O
WGK Germany
2
Molecular Weight
180.2
Reaxy-Rn
1874422
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1874422&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
180.200 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
180.079 Da
Monoisotopic Mass
180.079 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
168.000
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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