Generated Narrative: Composition

identifier: EthylAcetate -- Characterization Composition

status: FINAL

type: Substance Characterisation (Code System PQCMC Comp Section Types#32S3)

date: 2024-06-19 21:06:21+0000

author: See on this page: urn:uuid:48beec35-843c-42f5-9251-7aa6fd693199

title: Substance Characterization for EthylAcetate

• See on this page: urn:uuid:3419cdae-4d99-4068-bfaa-8037550bf327

Additional Document Content

2. urn:uuid:48beec35-843c-42f5-9251-7aa6fd693199 (Organization/48beec35-843c-42f5-9251-7aa6fd693199)

Generated Narrative: Organization

ResourceOrganization "48beec35-843c-42f5-9251-7aa6fd693199"

Profile: Sponsor Organization

identifier: DUNS/143265222

name: WunderWerke

Contacts

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

3. urn:uuid:37a26b1a-ede3-4677-943e-72b513f945b7 (Organization/37a26b1a-ede3-4677-943e-72b513f945b7)

Generated Narrative: Organization

ResourceOrganization "37a26b1a-ede3-4677-943e-72b513f945b7"

Profile: Supplier Organization

identifier: FEI/6981397

name: Vidinaid Site

Contacts

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

4. urn:uuid:4664ad30-26e8-4e59-9313-1c23bf11e0c1 (Organization/4664ad30-26e8-4e59-9313-1c23bf11e0c1)

Generated Narrative: Organization

ResourceOrganization "4664ad30-26e8-4e59-9313-1c23bf11e0c1"

Profile: Manufacturing and/or Test Site Organization

identifier: DUNS/143265222

name: Sams BioPharm

Contacts

-	Address
*	126 Broad Way Albany NY 10100 USA

5. urn:uuid:55f2bbea-1a2d-4240-aef0-bc1a76b39212 (SubstanceDefinition/55f2bbea-1a2d-4240-aef0-bc1a76b39212)

Generated Narrative: SubstanceDefinition

ResourceSubstanceDefinition "55f2bbea-1a2d-4240-aef0-bc1a76b39212"

Profile: Drug Substance Impurity

identifier: DIOXANE

classification: Residual Solvent (PQ-CMC-FDA Temporary Codes#C176815)

Structures

-	Technique
*	Residual Solvent ()

Codes

-	Code
*	J8A3S10O7S (Unique Ingredient Identifier (UNII)#J8A3S10O7S)

Names

-	Name	Type	Preferred
*	DIOXANE	Generic Name (PQ-CMC-FDA Temporary Codes#C97054)	true

6. urn:uuid:3419cdae-4d99-4068-bfaa-8037550bf327 (SubstanceDefinition/3419cdae-4d99-4068-bfaa-8037550bf327)

Generated Narrative: SubstanceDefinition

ResourceSubstanceDefinition "3419cdae-4d99-4068-bfaa-8037550bf327"

Profile: Drug Substance

identifier: EthylAcetate

classification: Chemical (PQ-CMC-FDA Temporary Codes#C48807)

manufacturer: See on this page: urn:uuid:4664ad30-26e8-4e59-9313-1c23bf11e0c1

supplier: See on this page: urn:uuid:37a26b1a-ede3-4677-943e-72b513f945b7

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 - 36774 bytes)	Infrared-1.jpg
*	application/x-jcamp-dx	(base64 data - 5586 bytes)	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 - 75116 bytes)	ethyl_acetate.jdx
*	image/png	(base64 data - 31050 bytes)	ethyl-acetate-HNMR.png
*	image/png	(base64 data - 9273 bytes)	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 - 5279 bytes)	Xray-1.jpg

Codes

-	Code
*	76845O8NMZ (Unique Ingredient Identifier (UNII)#76845O8NMZ)

Names

-	Name	Type	Preferred
*	Ethyl acetate	GSRS Preferred Term (PQ-CMC-FDA Temporary Codes#C203355)	true

Relationships

-	SubstanceDefinition[x]	Type
*	See on this page: urn:uuid:55f2bbea-1a2d-4240-aef0-bc1a76b39212	Associated Impurity ()