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4-dodecylbenzenesulfonic acid

UUID a46f4054-933f-47a5-9b8c-0d452d08ec8d
Deprecated yes
Replaced By 1c690496-70a5-45ba-b2d4-8750b3edb588
Flow Object IDfo-97322b4470d26bb9
Source EF 3.1
Context Environmental → Ground → Unknown
CAS Numbers 68584-22-5
EC Numbers 271-528-9
prefLabel ⓘ
Language Value Provenance
en 4-dodecylbenzenesulfonic acid
altLabel ⓘ
Language Value Provenance
en Benzenesulfonic acid, C<sub>10-16</sub>-alkyl derivs.
References
Shared Properties
Predicate Value
InChIKey KWXICGTUELOLSQ-UHFFFAOYSA-N, QJRVOJKLQNSNDB-UHFFFAOYSA-N
InChI InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21), InChI=1S/C18H30O3S/c1-3-5-6-7-8-9-10-11-16(4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
IUPAC name 4-(1-ethyldecyl)benzenesulfonic acid, 4-(1-ethyldecyl)besylic acid, 4-dodecan-3-ylbenzenesulfonic acid, 4-dodecylbenzenesulfonic acid, 4-laurylbesylic acid
Molecular formula C18H30O3S
SMILES CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O, CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 a46f4054-933f-47a5-9b8c-0d452d08ec8d petroleum, di-c10-16 linear saturated alkaryl derivatised benzenesulfonic acids

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=petroleum,di-c10-16linearsaturatedalkarylderivatisedbenzenesulfonicacids||dimension=Environmental > media=Ground > geography=Unknown; cas=68584-22-5; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-16</sub>-alkyl derivs.; object_uuid=fo-97322b4470d26bb9
cas_match_labels 1 — consensus_match group_key=petroleum,di-c10-16linearsaturatedalkarylderivatisedbenzenesulfonicacids||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68584-22-5': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-97322b4470d26bb9: {'68584-22-5': 'exactMatch'}
prefLabel 1 — consensus_match group_key=petroleum,di-c10-16linearsaturatedalkarylderivatisedbenzenesulfonicacids||dimension=Environmental > media=Ground > geography=Unknown; cas=68584-22-5; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.1371; pubchem_entropy=3.7080; current_score=4.8271; pubchem_score=3.9780; score_improvement=0.8490; threshold=0.400; min_margin=0.400; object_uuid=fo-97322b4470d26bb9

Context Attributes

AttributeValue
dimensionEnvironmental
mediaGround
geographyUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Petroleum, Di-c10-16 Linear Saturated Alkaryl Derivatised Benzenesulfonic Acids', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '4-dodecylbenzenesulfonic acid', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:68584-22-5', 'name:4-dodecylbenzenesulfonic acid', 'https://pubchem.ncbi.nlm.nih.gov/compound/8485'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=petroleum,di-c10-16linearsaturatedalkarylderivatisedbenzenesulfonicacids||dimension=Environmental > media=Ground > geography=Unknown; cas=68584-22-5; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.1371; pubchem_entropy=3.7080; current_score=4.8271; pubchem_score=3.9780; score_improvement=0.8490; threshold=0.400; min_margin=0.400; object_uuid=fo-97322b4470d26bb9
altLabel None [{'@value': 'Petroleum, Di-c10-16 Linear Saturated Alkaryl Derivatised Benzenesulfonic Acids', '@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=petroleum,di-c10-16linearsaturatedalkarylderivatisedbenzenesulfonicacids||dimension=Environmental > media=Ground > geography=Unknown; cas=68584-22-5; added current EF name as altLabel when prefLabel differs; object_uuid=fo-97322b4470d26bb9
altLabel [{'@value': 'Petroleum, Di-c10-16 Linear Saturated Alkaryl Derivatised Benzenesulfonic Acids', '@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': 'Benzenesulfonic acid, C<sub>10-16</sub>-alkyl derivs.', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:68584-22-5', 'https://commonchemistry.cas.org/detail?cas_rn=68584-22-5'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=petroleum,di-c10-16linearsaturatedalkarylderivatisedbenzenesulfonicacids||dimension=Environmental > media=Ground > geography=Unknown; cas=68584-22-5; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, C<sub>10-16</sub>-alkyl derivs.; object_uuid=fo-97322b4470d26bb9
cas_match_labels None {'68584-22-5': 'exactMatch'} group_key=petroleum,di-c10-16linearsaturatedalkarylderivatisedbenzenesulfonicacids||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68584-22-5': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-97322b4470d26bb9: {'68584-22-5': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 3.28e-9
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