Isoeugenyl acetate - FCC, ≥98% , CAS No.93-29-8

CAS: 93-29-8 Cat. No.: I109778 Molecular Weight: 206.24 EC Number: 202-236-1

GRADE & PURITY FCC, ≥98%

Synonyms

A00615 | acetyl iso eugenol | DTXSID601020590 | Isoeugenylacetate | 1-(3-methoxy-4-acetoxyphenyl)-1-propene | O-Acetylisoeugenol | Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-acetate | W-109345 | isoeugenyl acetate 1 | Phenol, 2-methoxy-4-(1E)-1-propenyl-, ac

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

A00615 | acetyl iso eugenol | DTXSID601020590 | Isoeugenylacetate | 1-(3-methoxy-4-acetoxyphenyl)-1-propene | O-Acetylisoeugenol | Phenol, 2-methoxy-4-(1-propen-1-yl)-, 1-acetate | W-109345 | isoeugenyl acetate 1 | Phenol, 2-methoxy-4-(1E)-1-propenyl-, ac

Specifications & Purity

FCC, ≥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.

Grade

FCC

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760303
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760303
• Canonical Smiles: CC=CC1=CC(=C(C=C1)OC(=O)C)OC
• IUPAC Name: [2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate
• InChIKey: IUSBVFZKQJGVEP-SNAWJCMRSA-N
• INCHI: 1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+
• Isomeric SMILES: C/C=C/C1=CC(=C(C=C1)OC(=O)C)OC
• Molecular Weight: 206.24
• Reaxy-Rn: 8139431
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8139431&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Ether - 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 phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• External Descriptors: phenylpropanoid - acetate ester - monomethoxybenzene

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

Associated Targets(Human)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture sensitive.
• Boil Point(°C): 283°C
• Melt Point(°C): 81°C
• Molecular Weight: 206.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 206.094 Da
• Monoisotopic Mass: 206.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 235.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Jianbin Ju, Yuji Ruan, Huifeng Deng, Xiaowen Huang, Guihua Ruan, Yipeng Huang.  (2025)  Facile synthesis of thiocyano-functionalized dendritic mesoporous silica spheres for efficient extraction of eugenol anesthetics from aquatic products.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113078]