Additional Resources Included in Document

Entry 1 - fullUrl = urn:uuid:d52acdbd-6881-495a-84a2-0dccf07ee5ab

Resource Composition:

Generated Narrative: Composition d52acdbd-6881-495a-84a2-0dccf07ee5ab

identifier: EthylAcetate -- Characterization Composition

status: Final

type: 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

Entry 2 - fullUrl = urn:uuid:48beec35-843c-42f5-9251-7aa6fd693199

Resource Organization:

Generated Narrative: Organization 48beec35-843c-42f5-9251-7aa6fd693199

identifier: DUNS/143265222

name: WunderWerke

Contacts

-	Address
*	WunderWerke, Restful Rd, Danbury, CT, USA

Entry 3 - fullUrl = urn:uuid:37a26b1a-ede3-4677-943e-72b513f945b7

Resource Organization:

Generated Narrative: Organization 37a26b1a-ede3-4677-943e-72b513f945b7

identifier: FEI/6981397

name: Vidinaid Site

Contacts

-	Address
*	Vidinaid Site, 100 Stillwater Avenue, Building #2, Bangor, ME, USA

Entry 4 - fullUrl = urn:uuid:8ee60ed1-e22f-4d3b-ab08-8986e4e8e1d9

Resource Organization:

Generated Narrative: Organization 8ee60ed1-e22f-4d3b-ab08-8986e4e8e1d9

identifier: DUNS/123456789, DUNS/1234567

name: Sams BioPharm

Contacts

-	Address
*	2752 Main Street Princeton NJ 12345 USA

Entry 5 - fullUrl = urn:uuid:55f2bbea-1a2d-4240-aef0-bc1a76b39212

Resource SubstanceDefinition:

Generated Narrative: SubstanceDefinition 55f2bbea-1a2d-4240-aef0-bc1a76b39212

identifier: DIOXANE

classification: Residual Solvent

Structures

-	Technique
*	Residual Solvent

Codes

-	Code
*	J8A3S10O7S

Names

-	Name	Type	Preferred
*	DIOXANE	Generic Name	true

Entry 6 - fullUrl = urn:uuid:3419cdae-4d99-4068-bfaa-8037550bf327

Resource SubstanceDefinition:

Generated Narrative: SubstanceDefinition 3419cdae-4d99-4068-bfaa-8037550bf327

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