Ferulic acid-1,2,3-¹³C₃ - ≥99 atom% 13C,≥98% , CAS No.1261170-81-3

CAS: 1261170-81-3 Cat. No.: F474068 Molecular Weight: 194.18 EC Number: 803-034-1

GRADE & PURITY ≥99 atom% 13C,≥98%

Synonyms

KBioSS_001736 | SY013625 | KBio2_006872 | 1-Acetate 3,5-Bis(4-chlorobenzoate)-2-deoxy-D-erythro-pentofuranose | 3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid | 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | KBio3_002388 | DTXSID5040673 | SPBio_001408

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

KBioSS_001736 | SY013625 | KBio2_006872 | 1-Acetate 3, 5-Bis(4-chlorobenzoate)-2-deoxy-D-erythro-pentofuranose | 3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid | 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | KBio3_002388 | DTXSID5040673 | SPBio_001408

Specifications & Purity

≥99 atom% 13C, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99 atom% 13C, ≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C=CC(=O)O)O
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
• InChIKey: KSEBMYQBYZTDHS-UHFFFAOYSA-N
• INCHI: 1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
• Isomeric SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
• Molecular Weight: 194.18
• Reaxy-Rn: 1371483
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1371483&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids
• Alternative Parents: Coumaric acids and derivatives Cinnamic acids Methoxyphenols Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid or derivatives - Hydroxycinnamic acid - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Melt Point(°C): 168-172℃ (lit.)
• Molecular Weight: 194.180 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 194.058 Da
• Monoisotopic Mass: 194.058 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1