1-ethoxy-2-isothiocyanatobenzene

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1-ethoxy-2-isothiocyanatobenzene

UUID 687bd4ab-1d07-4454-a7c5-2d4c700cbfec

Deprecated yes

Replaced By f200c50c-1075-4e8a-88ae-bfcd7a43bb52

Flow Object ID fo-32c37b587e6fd25f

Source EF 3.1

Context Environmental → Water → Unknown

CAS Numbers 2373-38-8

EC Numbers 219-147-9

prefLabel ⓘ

Language	Value	Provenance
`en`	`1-ethoxy-2-isothiocyanatobenzene`

altLabel ⓘ

Language	Value	Provenance
`en`	`Aerosol MA 80`
`en`	`Aerosol MA 80I`
`en`	`Aerosol MA 80PG`
`en`	`Butanedioic acid, 2-sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt (1:1)`
`en`	`Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt`
`en`	`DNS 80`
`en`	`MA 80`
`en`	`Sodium bis(1,3-dimethylbutyl) sulfosuccinate`
`en`	`Succinic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt`
`en`	`Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, <em>S</em>-sodium salt`
`en`	`Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, sodium salt`

References

Shared Properties

Predicate	Value
InChIKey	`BTJYKXPSPBJJDQ-UHFFFAOYSA-M, MAHMRCJOZYLGOW-UHFFFAOYSA-N, XHEDTHUFPRAWPH-UHFFFAOYSA-N`
InChI	`InChI=1S/C16H30O7S.Na/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4;/h10-14H,7-9H2,1-6H3,(H,19,20,21);, InChI=1S/C16H30O7S.Na/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4;/h10-14H,7-9H2,1-6H3,(H,19,20,21);/q;+1/p-1, InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3`
IUPAC name	`1-ethoxy-2-isothiocyanato-benzene, 1-ethoxy-2-isothiocyanatobenzene, sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-diketo-butane-2-sulfonate, sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxo-butane-2-sulfonate, sodium 1,4-bis(4-methylpentan-2-yloxy)-1,4-bis(oxidanylidene)butane-2-sulfonate, sodium 1,4-bis(4-methylpentan-2-yloxy)-1,4-dioxo-2-butanesulfonate, sodium 1,4-bis(4-methylpentan-2-yloxy)-1,4-dioxobutane-2-sulfonate`
Molecular formula	`C16H29NaO7S, C16H30NaO7S, C9H9NOS`
SMILES	`CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)O.[Na], CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)[O-].[Na+], CCOC1=CC=CC=C1N=C=S`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`687bd4ab-1d07-4454-a7c5-2d4c700cbfec`	sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate

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=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; added Common Chemistry CAS names as altLabel: Aerosol MA 80, Aerosol MA 80I, Aerosol MA 80PG, Butanedioic acid, 2-sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt (1:1), Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt, DNS 80, MA 80, Sodium bis(1,3-dimethylbutyl) sulfosuccinate, Succinic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt, Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, <em>S</em>-sodium salt, Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, sodium salt; object_uuid=fo-32c37b587e6fd25f
`cas_match_labels`	1	`—`	consensus_match	group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory', 'pubchem']; cas_sources={'2373-38-8': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-32c37b587e6fd25f: {'2373-38-8': 'exactMatch'}
`prefLabel`	1	`—`	consensus_match	group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.1762; pubchem_entropy=3.7025; current_score=4.6762; pubchem_score=3.9925; score_improvement=0.6837; threshold=0.400; min_margin=0.400; object_uuid=fo-32c37b587e6fd25f

Context Attributes

Attribute	Value
dimension	Environmental
media	Water
water_body	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`prefLabel`	`[{'@value': 'Sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}]`	`[{'@value': '1-ethoxy-2-isothiocyanatobenzene', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'name:1-ethoxy-2-isothiocyanatobenzene', 'https://pubchem.ncbi.nlm.nih.gov/compound/123407'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}]`	group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.1762; pubchem_entropy=3.7025; current_score=4.6762; pubchem_score=3.9925; score_improvement=0.6837; threshold=0.400; min_margin=0.400; object_uuid=fo-32c37b587e6fd25f
`altLabel`	`None`	`[{'@value': 'Sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate', '@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=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; added current EF name as altLabel when prefLabel differs; object_uuid=fo-32c37b587e6fd25f
`altLabel`	`[{'@value': 'Sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate', '@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': 'Aerosol MA 80', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aerosol MA 80I', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aerosol MA 80PG', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Butanedioic acid, 2-sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'DNS 80', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'MA 80', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sodium bis(1,3-dimethylbutyl) sulfosuccinate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Succinic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, <em>S</em>-sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; added Common Chemistry CAS names as altLabel: Aerosol MA 80, Aerosol MA 80I, Aerosol MA 80PG, Butanedioic acid, 2-sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt (1:1), Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt, DNS 80, MA 80, Sodium bis(1,3-dimethylbutyl) sulfosuccinate, Succinic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt, Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, <em>S</em>-sodium salt, Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, sodium salt; object_uuid=fo-32c37b587e6fd25f
`cas_match_labels`	`None`	`{'2373-38-8': 'exactMatch'}`	group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory', 'pubchem']; cas_sources={'2373-38-8': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-32c37b587e6fd25f: {'2373-38-8': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "uuid": "687bd4ab-1d07-4454-a7c5-2d4c700cbfec",
  "name": null,
  "cas_numbers": [
    "2373-38-8"
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  "ec_numbers": [
    "219-147-9"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "687bd4ab-1d07-4454-a7c5-2d4c700cbfec",
  "input_datasets": [
    "EF 3.1"
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  "source_refs": [
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      "list_version": "3.1",
      "source_flow_uuid": "687bd4ab-1d07-4454-a7c5-2d4c700cbfec",
      "source_flow_name": "sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to water",
          "Emissions to water, unspecified (long-term)"
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      }
    }
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  "prefLabel": [
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      "@value": "1-ethoxy-2-isothiocyanatobenzene",
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  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
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      "@value": [
        "C16H29NaO7S",
        "C16H30NaO7S",
        "C9H9NOS"
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      "rdfs:label": "Molecular formula",
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        "InChI=1S/C16H30O7S.Na/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4;/h10-14H,7-9H2,1-6H3,(H,19,20,21);/q;+1/p-1",
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