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methyl(trioctyl)azanium chloride

UUID b57f5fa8-34c8-44ab-a808-2746a158b0ae
Flow Object IDfo-4f829e30ed2aa978
Source EF 3.1
Context Environmental → Air → Ground level → Urban (>1000 people/square mile)
CAS Numbers 63393-96-4
EC Numbers 264-120-7
prefLabel ⓘ
Language Value Provenance
en methyl(trioctyl)azanium chloride
altLabel ⓘ
Language Value Provenance
en 336S
en A 1
en A 1 (phase transfer catalyst)
en Adogen 464
en Aliquat 336
en Aliquat 336S
en Aliquat 7402
en Aliquat N 263
en Disperstat A
en Disperstat W
en N 263
en Quaternary ammonium compounds, tri-C<sub>8-10</sub>-alkylmethyl, chlorides
en Tri-C<sub>8-10</sub>-alkylmethylammonium chlorides
References
Shared Properties
Predicate Value
InChIKey OOYDTEGVMRPGRK-UHFFFAOYSA-N, XKBGEWXEAPTVCK-UHFFFAOYSA-M
InChI InChI=1S/C25H47NO3.ClH/c1-4-7-10-13-16-19-22(27)25(26,23(28)20-17-14-11-8-5-2)24(29)21-18-15-12-9-6-3;/h4-21,26H2,1-3H3;1H, InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1
IUPAC name (1,1-dicaprylyl-2-keto-nonyl)ammonium chloride, (9-octanoyl-8,10-dioxoheptadecan-9-yl)azanium chloride, [1,1-di(octanoyl)-2-oxo-nonyl]ammonium chloride, [8,10-dioxo-9-(1-oxooctyl)heptadecan-9-yl]ammonium chloride, [9-octanoyl-8,10-bis(oxidanylidene)heptadecan-9-yl]azanium chloride, methyl(trioctyl)ammonium chloride, methyl(trioctyl)azanium chloride
Molecular formula C25H48ClNO3, C25H54ClN
SMILES CCCCCCCC(=O)C(C(=O)CCCCCCC)(C(=O)CCCCCCC)[NH3+].[Cl-], CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 b57f5fa8-34c8-44ab-a808-2746a158b0ae quaternary ammonium compounds, tri-c8-10-alkylmethyl, chlorides

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 quaternary ammonium compounds, tri-c8-10-alkylmethyl, chlorides Emissions/Emissions to air/Emissions to urban air close to ground kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=quaternaryammoniumcompounds,tri-c8-10-alkylmethyl,chlorides||dimension=Environmental > media=Water > water_body=Unknown; cas=63393-96-4; added Common Chemistry CAS names as altLabel: 336S, A 1, A 1 (phase transfer catalyst), Adogen 464, Aliquat 336, Aliquat 336S, Aliquat 7402, Aliquat N 263, Disperstat A, Disperstat W, N 263, Quaternary ammonium compounds, tri-C<sub>8-10</sub>-alkylmethyl, chlorides, Tri-C<sub>8-10</sub>-alkylmethylammonium chlorides; object_uuid=fo-4f829e30ed2aa978
cas_match_labels 1 — consensus_match group_key=quaternaryammoniumcompounds,tri-c8-10-alkylmethyl,chlorides||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'63393-96-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-4f829e30ed2aa978: {'63393-96-4': 'exactMatch'}
prefLabel 1 — consensus_match group_key=quaternaryammoniumcompounds,tri-c8-10-alkylmethyl,chlorides||dimension=Environmental > media=Water > water_body=Unknown; cas=63393-96-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.2198; pubchem_entropy=3.8144; current_score=4.7598; pubchem_score=4.1044; score_improvement=0.6554; threshold=0.400; min_margin=0.400; object_uuid=fo-4f829e30ed2aa978

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataGround level
population_densityUrban (>1000 people/square mile)

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Quaternary Ammonium Compounds, Tri-c8-10-alkylmethyl, Chlorides', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'methyl(trioctyl)azanium chloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'name:methyl(trioctyl)azanium chloride', 'https://pubchem.ncbi.nlm.nih.gov/compound/21218'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=quaternaryammoniumcompounds,tri-c8-10-alkylmethyl,chlorides||dimension=Environmental > media=Water > water_body=Unknown; cas=63393-96-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.2198; pubchem_entropy=3.8144; current_score=4.7598; pubchem_score=4.1044; score_improvement=0.6554; threshold=0.400; min_margin=0.400; object_uuid=fo-4f829e30ed2aa978
altLabel None [{'@value': 'Quaternary Ammonium Compounds, Tri-c8-10-alkylmethyl, Chlorides', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=quaternaryammoniumcompounds,tri-c8-10-alkylmethyl,chlorides||dimension=Environmental > media=Water > water_body=Unknown; cas=63393-96-4; added current EF name as altLabel when prefLabel differs; object_uuid=fo-4f829e30ed2aa978
altLabel [{'@value': 'Quaternary Ammonium Compounds, Tri-c8-10-alkylmethyl, Chlorides', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': '336S', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'A 1', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'A 1 (phase transfer catalyst)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Adogen 464', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aliquat 336', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aliquat 336S', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aliquat 7402', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aliquat N 263', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Disperstat A', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Disperstat W', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'N 263', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Quaternary ammonium compounds, tri-C<sub>8-10</sub>-alkylmethyl, chlorides', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Tri-C<sub>8-10</sub>-alkylmethylammonium chlorides', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:63393-96-4', 'https://commonchemistry.cas.org/detail?cas_rn=63393-96-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=quaternaryammoniumcompounds,tri-c8-10-alkylmethyl,chlorides||dimension=Environmental > media=Water > water_body=Unknown; cas=63393-96-4; added Common Chemistry CAS names as altLabel: 336S, A 1, A 1 (phase transfer catalyst), Adogen 464, Aliquat 336, Aliquat 336S, Aliquat 7402, Aliquat N 263, Disperstat A, Disperstat W, N 263, Quaternary ammonium compounds, tri-C<sub>8-10</sub>-alkylmethyl, chlorides, Tri-C<sub>8-10</sub>-alkylmethylammonium chlorides; object_uuid=fo-4f829e30ed2aa978
cas_match_labels None {'63393-96-4': 'exactMatch'} group_key=quaternaryammoniumcompounds,tri-c8-10-alkylmethyl,chlorides||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'63393-96-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-4f829e30ed2aa978: {'63393-96-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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