Geranyl ferulate - ≥98% , CAS No.1206615-69-1

CAS: 1206615-69-1 Cat. No.: G1228759 PubChem CID: 53386338

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=CCCC(=CCOC(=O)C=CC1=CC(=C(C=C1)O)OC)C)C
• IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChIKey: KSRDJVKWHDQVBQ-TWGDSDBMSA-N
• INCHI: 1S/C20H26O4/c1-15(2)6-5-7-16(3)12-13-24-20(22)11-9-17-8-10-18(21)19(14-17)23-4/h6,8-12,14,21H,5,7,13H2,1-4H3/b11-9+,16-12+
• Isomeric SMILES: CC(=CCC/C(=C/COC(=O)/C=C/C1=CC(=C(C=C1)O)OC)/C)C
• PubChem CID: 53386338

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: Coumaric acids and derivatives
• Alternative Parents: Fatty alcohol esters Cinnamic acid esters Monocyclic monoterpenoids Methoxyphenols Aromatic monoterpenoids Styrenes Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Fatty acid esters Enoate esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty alcohol ester - Cinnamic acid ester - Coumaric acid or derivatives - Methoxyphenol - Monocyclic monoterpenoid - Monoterpenoid - Aromatic monoterpenoid - Phenoxy compound - Anisole - Phenol ether - Styrene - Methoxybenzene - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Benzenoid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
• 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: 330.400 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 330.183 Da
• Monoisotopic Mass: 330.183 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 472.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1