| Pubchem Sid | 488185217 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488185217 |
| Canonical Smiles | CCOC(=O)CC(=O)C1=CC=C(C=C1)OC |
| IUPAC Name | ethyl 3-(4-methoxyphenyl)-3-oxopropanoate |
| InChIKey | KRAHENMBSVAAHD-UHFFFAOYSA-N |
| INCHI | 1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3 |
| Isomeric SMILES | CCOC(=O)CC(=O)C1=CC=C(C=C1)OC |
| Molecular Weight | 222.24 |
| Beilstein | 10(4)3627 |
| Reaxy-Rn | 979481 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=979481&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Fatty acid esters Beta-keto acids and derivatives Alkyl aryl ethers 1,3-dicarbonyl compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Alkyl-phenylketone - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Aryl alkyl ketone - Phenol ether - Alkyl aryl ether - Beta-keto acid - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 J2129802 | Certificate of Analysis | Aug 11, 2025 | E156046 |
| J2129808 | Certificate of Analysis | Aug 11, 2025 | E156046 |
| B1919057 | Certificate of Analysis | Dec 07, 2022 | E156046 |
| B1919054 | Certificate of Analysis | Dec 06, 2022 | E156046 |
| G2308233 | Certificate of Analysis | Nov 02, 2021 | E156046 |
| Solubility | Solubility in water: Practically Insoluble; Degree of Solubility in water: 1.7 g/l 20 °C |
|---|---|
| Refractive Index | 1.54 |
| Flash Point(°F) | 115°C(lit.) |
| Flash Point(°C) | 115°C(lit.) |
| Boil Point(°C) | 170 °C/14 mmHg |
| Molecular Weight | 222.240 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 222.089 Da |
| Monoisotopic Mass | 222.089 Da |
| Topological Polar Surface Area | 52.600 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 241.000 |
| 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 |
| 1. Xinyue Guo, Qiyue Zhou, Xuefeng Fan, Qinyan Zhu, Ming Jin. (2024) Heteroatom/Heterocycle-Substituted Ketone Dyes as Efficient Photoinitiators in Visible Light-Emitting Diode/Near Infrared Light Photopolymerization with Enhanced Two-Photon Lithography Capability. ACS Applied Polymer Materials, [PMID:] [10.1021/acsapm.4c00932] |
