Generated Narrative: Composition d52acdbd-6881-495a-84a2-0dccf07ee5ab Profile: eCTD Substance Characterisation identifier: EthylAcetate -- Characterization Composition status: Final type: m3.2.s.3 characterisation date: 2024-06-19 21:06:21+0000 author: Bundle: identifier = UUID:32532fe8-1bfb-4a0a-998d-9294742a9519; type = document; timestamp = 2024-06-19 21:06:21+0000 title: Substance Characterization for EthylAcetate
EthylAcetate -- Characterization Composition
Substance Characterization for EthylAcetate
Elucidation of Structure and Other Characteristics
m3.2.s.3.1 elucidation of structure and other characteristics
Generated Narrative: Organization 48beec35-843c-42f5-9251-7aa6fd693199 Profile: Basic Organization identifier: DUNS/143265222 name: WunderWerke Contacts - Address * WunderWerke, Restful Rd, Danbury, CT, USA
WunderWerke, Restful Rd, Danbury, CT, USA
Generated Narrative: Organization 37a26b1a-ede3-4677-943e-72b513f945b7 Profile: Basic Organization identifier: FEI/6981397 name: Vidinaid Site Contacts - Address * Vidinaid Site, 100 Stillwater Avenue, Building #2, Bangor, ME, USA
Vidinaid Site, 100 Stillwater Avenue, Building #2, Bangor, ME, USA
Generated Narrative: Organization 8ee60ed1-e22f-4d3b-ab08-8986e4e8e1d9 Profile: Basic Organization identifier: DUNS/123456789, DUNS/1234567 name: Sams BioPharm Contacts - Address * 2752 Main Street Princeton NJ 12345 USA
Generated Narrative: SubstanceDefinition 55f2bbea-1a2d-4240-aef0-bc1a76b39212 Profile: Drug Substance Impurity identifier: DIOXANE classification: Residual Solvent Structures - Technique * Residual Solvent Codes - Code * J8A3S10O7S Names - Name Type Preferred * DIOXANE Generic Name true
Generated Narrative: SubstanceDefinition 3419cdae-4d99-4068-bfaa-8037550bf327 Profile: Drug Substance identifier: EthylAcetate classification: Chemical manufacturer: Bundle: identifier = UUID:32532fe8-1bfb-4a0a-998d-9294742a9519; type = document; timestamp = 2024-06-19 21:06:21+0000 supplier: Bundle: identifier = UUID:32532fe8-1bfb-4a0a-998d-9294742a9519; type = document; timestamp = 2024-06-19 21:06:21+0000 characterization technique: Elemental Analysis description: Ethyl acetate was analyzed for carbon, hydrogen, nitrogen, and chloride content by combustion analysis. The results for two sample preparations are provided in Table 1. These are within range with the molecular formula of Ethyl acetate. Table 1: Elemental Analysis Results for Ethyl acetate |Element |% Theory|% Found 1|% Found 2| |:------:|:------:|:-------:|:-------:| | Carbon | 66.25 | 66.23 | 66.22 | |Hydrogen| 8.55 | 8.57 | 8.61 | |Nitrogen| 4.05 | 4.02 | 4.04 | |Chlorine| 11.15 | 11.14 | 11.13 | characterization technique: Infrared Spectrum description: Ethyl acetate was analyzed with IR spectroscopy. Functional group assignments for major peaks are displayed in Table 1. The results are consistent with Ethyl acetate functionalities. Table 1: Functional Group Assignments for Major Infrared Peaks |Wavenumber (cm^-1)|Intensity| Assignment | |:----------------:|:-------:|:---------------------:| | 3057 | w | C-H | | 2789 | m | Distributed aromatic | | 2349 | s | Aromatic ether | | 1825 | m | Tertiary amine salt | | 1517 | m | Aromatic ether | | 1376 | m | Distributed aromatic | | 1232 | m | -OH | | 1166 | m | C-H | | 1086 | s |Tertiary aromatic amine| | 973 | m | Aromatic ether | Files - ContentType Data Title * image/jpeg (base64 data - 49,032 base64 chars) Infrared-1.jpg * application/x-jcamp-dx (base64 data - 7,448 base64 chars) Infrared-2.jdx characterization technique: NMR Spectroscopy description: Ethyl acetate was analyzed by both HNMR and CNMR spectroscopy. the HNMR spectrum is shown in ethyl-acetate-HNMR.png and CNMR spuctrum is shown in ethyl-acetate-CNMR.png. The detailed proton and carbon assignments are provided in Table 1 and Table 2 respectively. The results confirm the structure assigned to Ethyl acetate. Table 1: Proton Nuclear Magnetic Resonance Assignments for Ethyl acetate |Hydrogen No.|Shift (ppm)|Multiplicity|No. of protons|Coupling constants| |------------|-----------|------------|--------------|------------------| |H1 |1.234 |d |2 |J=22 Hz | |H3 |5.678 |m |1 |NA | |H4 |2.345 |dd |3 |J=.3 Hz | |H5 |6.789 |s |2 |J=5.4 Hz | |H6 |7.890 |q |2 |NA | Table 2: Carbon Nuclear Magnetic Resonance Assignments for Ethyl acetate |Carbon Number|Chemical Shift (ppm)| |:-----------:|:------------------:| | 1 | 12.12 | | 2 | 132.15 | | 3 | 45.54 | | 4 | 77.52 | | 5 | 150.99 | | 6 | 109.06 | | 7 | 37.48 | | 8 | 68.94 | Files - ContentType Data Title * application/x-jcamp-dx (base64 data - 100,156 base64 chars) ethyl_acetate.jdx * image/png (base64 data - 41,400 base64 chars) ethyl-acetate-HNMR.png * image/png (base64 data - 12,364 base64 chars) ethyl-acetate-CNMR.png characterization technique: Single Crystal X-ray Crystallography description: The structure was determined by single-crystal X-ray diffraction, Figure 1. The absolute R-configuration was determined as depicted using the Flack parameter = -0.010. The asymmetric unit contains one fully ordered molecule of Ethyl acetate, two chloride ions, and evidence of methanol from the crystallization system. Files - ContentType Data Title * image/jpeg (base64 data - 7,040 base64 chars) Xray-1.jpg Codes - Code * 76845O8NMZ Names - Name Type Preferred * Ethyl acetate GSRS Preferred Term true Relationships - SubstanceDefinition[x] Type * Bundle: identifier = UUID:32532fe8-1bfb-4a0a-998d-9294742a9519; type = document; timestamp = 2024-06-19 21:06:21+0000 Associated Impurity
Ethyl acetate was analyzed for carbon, hydrogen, nitrogen, and chloride content by combustion analysis. The results for two sample preparations are provided in Table 1. These are within range with the molecular formula of Ethyl acetate. Table 1: Elemental Analysis Results for Ethyl acetate |Element |% Theory|% Found 1|% Found 2| |:------:|:------:|:-------:|:-------:| | Carbon | 66.25 | 66.23 | 66.22 | |Hydrogen| 8.55 | 8.57 | 8.61 | |Nitrogen| 4.05 | 4.02 | 4.04 | |Chlorine| 11.15 | 11.14 | 11.13 |
Ethyl acetate was analyzed with IR spectroscopy. Functional group assignments for major peaks are displayed in Table 1. The results are consistent with Ethyl acetate functionalities. Table 1: Functional Group Assignments for Major Infrared Peaks |Wavenumber (cm^-1)|Intensity| Assignment | |:----------------:|:-------:|:---------------------:| | 3057 | w | C-H | | 2789 | m | Distributed aromatic | | 2349 | s | Aromatic ether | | 1825 | m | Tertiary amine salt | | 1517 | m | Aromatic ether | | 1376 | m | Distributed aromatic | | 1232 | m | -OH | | 1166 | m | C-H | | 1086 | s |Tertiary aromatic amine| | 973 | m | Aromatic ether |
Ethyl acetate was analyzed by both HNMR and CNMR spectroscopy. the HNMR spectrum is shown in ethyl-acetate-HNMR.png and CNMR spuctrum is shown in ethyl-acetate-CNMR.png. The detailed proton and carbon assignments are provided in Table 1 and Table 2 respectively. The results confirm the structure assigned to Ethyl acetate. Table 1: Proton Nuclear Magnetic Resonance Assignments for Ethyl acetate |Hydrogen No.|Shift (ppm)|Multiplicity|No. of protons|Coupling constants| |------------|-----------|------------|--------------|------------------| |H1 |1.234 |d |2 |J=22 Hz | |H3 |5.678 |m |1 |NA | |H4 |2.345 |dd |3 |J=.3 Hz | |H5 |6.789 |s |2 |J=5.4 Hz | |H6 |7.890 |q |2 |NA | Table 2: Carbon Nuclear Magnetic Resonance Assignments for Ethyl acetate |Carbon Number|Chemical Shift (ppm)| |:-----------:|:------------------:| | 1 | 12.12 | | 2 | 132.15 | | 3 | 45.54 | | 4 | 77.52 | | 5 | 150.99 | | 6 | 109.06 | | 7 | 37.48 | | 8 | 68.94 |
The structure was determined by single-crystal X-ray diffraction, Figure 1. The absolute R-configuration was determined as depicted using the Flack parameter = -0.010. The asymmetric unit contains one fully ordered molecule of Ethyl acetate, two chloride ions, and evidence of methanol from the crystallization system.