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dodecyl benzoate

UUID 8fb25329-5168-4cd4-b166-62b1bb88a141
Flow Object IDfo-509b72e05afa9b1d
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 68411-27-8
EC Numbers 270-112-4
prefLabel ⓘ
Language Value Provenance
en dodecyl benzoate
altLabel ⓘ
Language Value Provenance
en Benzoic acid, C<sub>12-15</sub>-alkyl esters
References
Shared Properties
Predicate Value
InChIKey DLAHAXOYRFRPFQ-UHFFFAOYSA-N, QEWJMCDXPTUEBT-UHFFFAOYSA-M
InChI InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3, InChI=1S/C39H41N3O6S2.Na/c1-4-40-34-17-15-33(16-18-34)38-23-14-32(26-39(38)50(46,47)48)28-42(6-3)36-21-12-30(13-22-36)24-29-10-19-35(20-11-29)41(5-2)27-31-8-7-9-37(25-31)49(43,44)45;/h7-26,40H,4-6,27-28H2,1-3H3,(H-,43,44,45,46,47,48);/q;+1/p-1
IUPAC name benzoic acid dodecyl ester, benzoic acid lauryl ester, dodecyl benzoate, sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]besylate, sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate, sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]methyl]anilino]methyl]benzenesulfonate, sodium 2-[4-(ethylamino)phenyl]-5-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]methyl]anilino]methyl]benzenesulfonate, sodium 2-[4-(ethylamino)phenyl]-5-[[ethyl-[4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]phenyl]amino]methyl]benzenesulfonate
Molecular formula C19H30O2, C39H40N3NaO6S2
SMILES CCCCCCCCCCCCOC(=O)C1=CC=CC=C1, CCNC1=CC=C(C=C1)C2=C(C=C(C=C2)CN(CC)C3=CC=C(C=C3)C=C4C=CC(=[N+](CC)CC5=CC(=CC=C5)S(=O)(=O)[O-])C=C4)S(=O)(=O)[O-].[Na+]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 8fb25329-5168-4cd4-b166-62b1bb88a141 benzoic acid, c12-15-alkyl esters

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 benzoic acid, c12-15-alkyl esters Emissions/Emissions to air/Emissions to air, indoor 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=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; added Common Chemistry CAS names as altLabel: Benzoic acid, C<sub>12-15</sub>-alkyl esters; object_uuid=fo-509b72e05afa9b1d
cas_match_labels 1 — consensus_match group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'68411-27-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-509b72e05afa9b1d: {'68411-27-8': 'exactMatch'}
prefLabel 1 — consensus_match group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.0323; pubchem_entropy=3.3232; current_score=4.3023; pubchem_score=3.4732; score_improvement=0.8291; threshold=0.400; min_margin=0.400; object_uuid=fo-509b72e05afa9b1d

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
indoorUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Benzoic Acid, C12-15-alkyl Esters', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'dodecyl benzoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:68411-27-8', 'name:dodecyl benzoate', 'https://pubchem.ncbi.nlm.nih.gov/compound/76204'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.0323; pubchem_entropy=3.3232; current_score=4.3023; pubchem_score=3.4732; score_improvement=0.8291; threshold=0.400; min_margin=0.400; object_uuid=fo-509b72e05afa9b1d
altLabel None [{'@value': 'Benzoic Acid, C12-15-alkyl Esters', '@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=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; added current EF name as altLabel when prefLabel differs; object_uuid=fo-509b72e05afa9b1d
altLabel [{'@value': 'Benzoic Acid, C12-15-alkyl Esters', '@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': 'Benzoic acid, C<sub>12-15</sub>-alkyl esters', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:68411-27-8', 'https://commonchemistry.cas.org/detail?cas_rn=68411-27-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; cas=68411-27-8; added Common Chemistry CAS names as altLabel: Benzoic acid, C<sub>12-15</sub>-alkyl esters; object_uuid=fo-509b72e05afa9b1d
cas_match_labels None {'68411-27-8': 'exactMatch'} group_key=benzoicacid,c12-15-alkylesters||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'68411-27-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-509b72e05afa9b1d: {'68411-27-8': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 0.00094096
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