4-Ethylphenyl Acetate - ≥96%(GC) , CAS No.3245-23-6

CAS: 3245-23-6 Cat. No.: E156506 Formula: C₁₀H₁₂O₂ Molecular Weight: 164.2

GRADE & PURITY ≥96%(GC)

Synonyms

MFCD00026970 | Phenol, 4-ethyl-, 1-acetate | 4-Ethylphenyl acetate | EINECS 221-818-6 | InChI=1/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-7H,3H2,1-2H3 | AI3-20014 | Acetic Acid 4-Ethylphenyl Ester | p-Ethylphenyl acetate | SY054467 | UNII-3F8A85YM2Z | Ace

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00026970 | Phenol, 4-ethyl-, 1-acetate | 4-Ethylphenyl acetate | EINECS 221-818-6 | InChI=1/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-7H,3H2,1-2H3 | AI3-20014 | Acetic Acid 4-Ethylphenyl Ester | p-Ethylphenyl acetate | SY054467 | UNII-3F8A85YM2Z | Ace

Specifications & Purity

≥96%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Canonical Smiles: CCC1=CC=C(C=C1)OC(=O)C
• IUPAC Name: (4-ethylphenyl) acetate
• InChIKey: ANMYMLIUCWWISO-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h4-7H,3H2,1-2H3
• Isomeric SMILES: CCC1=CC=C(C=C1)OC(=O)C
• Molecular Weight: 164.2
• Reaxy-Rn: 1863612
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1863612&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: Phenoxy compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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: 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

• x_refractive_index: 1.49
• x_flash_point_drop_centigrade: 91 °C
• x_boil_point_char: 226°C(lit.)
• Molecular Weight: 164.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 146.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥96% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3245-23-6, the molecular formula is C10H12O2, and the molecular weight is 164.2 g/mol. InChIKey ANMYMLIUCWWISO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.