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

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

UUID 88894265-bd08-4c50-a636-36615de9866d

Flow Object ID fo-ff165f2b589cd222

Source EF 3.1

Context Environmental → Water → Ocean

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	`88894265-bd08-4c50-a636-36615de9866d`	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 water/Emissions to sea water	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

Attribute	Value
dimension	Environmental
media	Water
water_body	Ocean

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

{
  "uuid": "88894265-bd08-4c50-a636-36615de9866d",
  "name": null,
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    "media": "Water",
    "water_body": "Ocean"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 3.5945
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      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 3.5945
    }
  ],
  "source": "EF 3.1",
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      "source_metadata": {
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        "original_context": [
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  "prefLabel": [
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      "@value": "1,7,7-trimethylbicyclo[2.2.1]hept-2-yl Thiocyanatoacetate",
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        "C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)CSC#N",
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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",
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