3-(3-Methoxyphenyl)propionic acid - 10mM in DMSO , CAS No.10516-71-9

CAS: 10516-71-9 Cat. No.: M420468 Molecular Weight: 180.2 EC Number: 234-049-6

GRADE & PURITY 10mM in DMSO

Synonyms

3-Methoxybenzenepropanoate | Benzenepropanoic acid, 3-methoxy- | EN300-24221 | HY-W016482 | 3-(3-Methoxyphenyl)propionic acid | 3-(3-Methoxy-phenyl)-propionic acid | 3-(3-methoxyphenyl)-propionic acid | EINECS 234-049-6 | 3-Methoxy- | Q27160309 | .beta.-(

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

It can be prepared by the catalytic (palladium on charcoal) reduction of its corresponding unsaturated acid with H2.
It may be used in chemical synthesis.

Specifications

Synonyms

3-Methoxybenzenepropanoate | Benzenepropanoic acid, 3-methoxy- | EN300-24221 | HY-W016482 | 3-(3-Methoxyphenyl)propionic acid | 3-(3-Methoxy-phenyl)-propionic acid | 3-(3-methoxyphenyl)-propionic acid | EINECS 234-049-6 | 3-Methoxy- | Q27160309 | .beta.-(

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Pubchem Sid: 528758137
• Canonical Smiles: COC1=CC=CC(=C1)CCC(=O)O
• IUPAC Name: 3-(3-methoxyphenyl)propanoic acid
• InChIKey: BJJQJLOZWBZEGA-UHFFFAOYSA-N
• 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)
• 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=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• 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.

DOI: 10.1186/s13321-016-0174-y

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