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1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Thiocyanatoacetate

UUID 2268c20d-faf3-4000-b2aa-58ac67f52652
Flow Object IDfo-ff165f2b589cd222
Source EF 3.1
Context Environmental → Air → High stack, >150 meters
CAS Numbers 115-31-1
EC Numbers 204-081-5
prefLabel
Language Value Provenance
en 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Thiocyanatoacetate
altLabel ⓘ
Language Value Provenance
en Acetic acid, 2-thiocyanato-, (1<em>R</em>,2<em>R</em>,4<em>R</em>)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>rel</em>-
en Acetic acid, thiocyanato-, (1<em>R</em>,2<em>R</em>,4<em>R</em>)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>rel</em>-
en Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>exo</em>-
en Acetic acid, thiocyanato-, isobornyl ester
en Bornate
en Cidalon
en ENT 92
en Isobornyl thiocyanatoacetate
en Isobornyl thiocyanoacetate
en NSC 3552
en SX 850
en Terpinyl thiocyanoacetate
en Thanisol
en Thanite
en Thiocyanatoacetic acid isobornyl ester
References
Shared Properties
Predicate Value
InChIKey IXEVGHXRXDBAOB-BREBYQMCSA-N, IXEVGHXRXDBAOB-GBIKHYSHSA-N, IXEVGHXRXDBAOB-OUJBWJOFSA-N, IXEVGHXRXDBAOB-UHFFFAOYSA-N
InChI InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3, InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1, InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m0/s1, InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m1/s1
IUPAC name (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoacetate, (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoethanoate, (1,7,7-trimethylnorbornan-2-yl) 2-thiocyanatoacetate, 2-thiocyanatoacetic acid (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) ester, 2-thiocyanatoacetic acid 2-bornyl ester, 2-thiocyanatoacetic acid [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-thiocyanatoacetic acid [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] ester, 2-thiocyanatoacetic acid [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-thiocyanatoacetic acid [(1S,2S,4R)-1,7,7-trimethylnorbornan-2-yl] ester, 2-thiocyanatoacetic acid [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester, 2-thiocyanatoacetic acid [(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] ester, [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate, [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate, [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate, [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate, [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate, [(1S,2S,4R)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate, [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate, [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate, [(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate
Molecular formula C13H19NO2S
SMILES CC1(C2CCC1(C(C2)OC(=O)CSC#N)C)C, C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)CSC#N, C[C@]12CC[C@@H](C1(C)C)C[C@@H]2OC(=O)CSC#N, C[C@]12CC[C@H](C1(C)C)C[C@@H]2OC(=O)CSC#N

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 2268c20d-faf3-4000-b2aa-58ac67f52652 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl thiocyanatoacetate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl thiocyanatoacetate Emissions/Emissions to air/Emissions to non-urban air or from high stacks kg exactMatch —

Consolidated Field Provenance

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

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=1,7,7-trimethylbicyclo[2.2.1]hept-2-ylthiocyanatoacetate||dimension=Environmental > media=Ground > geography=Agricultural; cas=115-31-1; added Common Chemistry CAS names as altLabel: Acetic acid, 2-thiocyanato-, (1<em>R</em>,2<em>R</em>,4<em>R</em>)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>rel</em>-, Acetic acid, thiocyanato-, (1<em>R</em>,2<em>R</em>,4<em>R</em>)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>rel</em>-, Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>exo</em>-, Acetic acid, thiocyanato-, isobornyl ester, Bornate, Cidalon, ENT 92, Isobornyl thiocyanatoacetate, Isobornyl thiocyanoacetate, NSC 3552, SX 850, Terpinyl thiocyanoacetate, Thanisol, Thanite, Thiocyanatoacetic acid isobornyl ester; object_uuid=fo-ff165f2b589cd222
cas_match_labels 1 — consensus_match group_key=1,7,7-trimethylbicyclo[2.2.1]hept-2-ylthiocyanatoacetate||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory']; cas_sources={'115-31-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-ff165f2b589cd222: {'115-31-1': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataHigh stack, >150 meters

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': 'Acetic acid, 2-thiocyanato-, (1<em>R</em>,2<em>R</em>,4<em>R</em>)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>rel</em>-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Acetic acid, thiocyanato-, (1<em>R</em>,2<em>R</em>,4<em>R</em>)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>rel</em>-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>exo</em>-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Acetic acid, thiocyanato-, isobornyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Bornate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cidalon', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'ENT 92', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isobornyl thiocyanatoacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Isobornyl thiocyanoacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'NSC 3552', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'SX 850', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Terpinyl thiocyanoacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Thanisol', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Thanite', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Thiocyanatoacetic acid isobornyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:115-31-1', 'https://commonchemistry.cas.org/detail?cas_rn=115-31-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=1,7,7-trimethylbicyclo[2.2.1]hept-2-ylthiocyanatoacetate||dimension=Environmental > media=Ground > geography=Agricultural; cas=115-31-1; added Common Chemistry CAS names as altLabel: Acetic acid, 2-thiocyanato-, (1<em>R</em>,2<em>R</em>,4<em>R</em>)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>rel</em>-, Acetic acid, thiocyanato-, (1<em>R</em>,2<em>R</em>,4<em>R</em>)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>rel</em>-, Acetic acid, thiocyanato-, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl ester, <em>exo</em>-, Acetic acid, thiocyanato-, isobornyl ester, Bornate, Cidalon, ENT 92, Isobornyl thiocyanatoacetate, Isobornyl thiocyanoacetate, NSC 3552, SX 850, Terpinyl thiocyanoacetate, Thanisol, Thanite, Thiocyanatoacetic acid isobornyl ester; object_uuid=fo-ff165f2b589cd222
cas_match_labels None {'115-31-1': 'exactMatch'} group_key=1,7,7-trimethylbicyclo[2.2.1]hept-2-ylthiocyanatoacetate||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory']; cas_sources={'115-31-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-ff165f2b589cd222: {'115-31-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "name": null,
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    "strata": "High stack, >150 meters"
  },
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  "synonyms": [],
  "unit": "kg",
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      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
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      "characterization_factor": 1962.5
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      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 1962.5
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  "source": "EF 3.1",
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      "source_metadata": {
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  "properties": {
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        "C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)CSC#N",
        "C[C@]12CC[C@@H](C1(C)C)C[C@@H]2OC(=O)CSC#N",
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        "InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m0/s1",
        "InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10-,13+/m1/s1"
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    "https://w3id.org/chemrof/IUPAC_name": {
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      "@value": [
        "(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoacetate",
        "(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiocyanatoethanoate",
        "(1,7,7-trimethylnorbornan-2-yl) 2-thiocyanatoacetate",
        "2-thiocyanatoacetic acid (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) ester",
        "2-thiocyanatoacetic acid 2-bornyl ester",
        "2-thiocyanatoacetic acid [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester",
        "2-thiocyanatoacetic acid [(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] ester",
        "2-thiocyanatoacetic acid [(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester",
        "2-thiocyanatoacetic acid [(1S,2S,4R)-1,7,7-trimethylnorbornan-2-yl] ester",
        "2-thiocyanatoacetic acid [(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester",
        "2-thiocyanatoacetic acid [(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] ester",
        "[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate",
        "[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate",
        "[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate",
        "[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate",
        "[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate",
        "[(1S,2S,4R)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate",
        "[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate",
        "[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoethanoate",
        "[(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl] 2-thiocyanatoacetate"
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