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tert-butyl 7,7-dimethyloctaneperoxoate

UUID 60a3bb35-97b7-41c7-a532-987e86a4ad9d
Deprecated yes
Replaced By 53a0ae80-047a-4092-8ad9-a04a906542cd
Flow Object IDfo-e3f241b333d7f6f6
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 26748-41-4
EC Numbers 247-955-1
prefLabel ⓘ
Language Value Provenance
en tert-butyl 7,7-dimethyloctaneperoxoate
altLabel ⓘ
Language Value Provenance
en 10M85
en <em>tert</em>-Butyl perneodecanoate
en <em>tert</em>-Butyl peroxyneodecanoate
en Esperox 33
en Esperox 33M
en KLD 920
en Lup 10
en Luperox 10
en Luperox 10M70
en Luperox 10M75
en Luperox TAPD
en Lupersol 10
en Lupersol 10M75
en Neodecaneperoxoic acid, 1,1-dimethylethyl ester
en PBND 100
en Perbutyl ND
en Perbutyl ND 100
en Peroxan PND
en Peroxyneodecanoic acid, <em>tert</em>-butyl ester
en TBPND
en TX 23
en Trigonox 23
en Trigonox 23C70
en Trigonox 23C75
en Trigonox 23W50
References
Shared Properties
Predicate Value
InChIKey JOIPTRRGOVGQPJ-UHFFFAOYSA-N, KQYLUTYUZIVHND-UHFFFAOYSA-N, NMOALOSNPWTWRH-UHFFFAOYSA-N, UJPBHKAGZFOZKS-UHFFFAOYSA-N
InChI InChI=1S/C14H26O4/c1-12(2,3)9-7-8-10-14(17-18-14)11(15)16-13(4,5)6/h7-10H2,1-6H3, InChI=1S/C14H28O3/c1-13(2,3)11-9-7-8-10-12(15)16-17-14(4,5)6/h7-11H2,1-6H3, InChI=1S/C14H28O3/c1-7-8-9-10-11-14(5,6)12(15)16-17-13(2,3)4/h7-11H2,1-6H3, InChI=1S/C14H28O3/c1-8-14(7,10-9-11(2)3)12(15)16-17-13(4,5)6/h11H,8-10H2,1-7H3
IUPAC name 2,2-dimethyloctaneperoxoic acid tert-butyl ester, 2,2-dimethylperoxycaprylic acid tert-butyl ester, 2-ethyl-2,5-dimethyl-hexaneperoxoic acid tert-butyl ester, 2-ethyl-2,5-dimethylhexaneperoxoic acid tert-butyl ester, 3-(5,5-dimethylhexyl)-3-dioxiranecarboxylic acid tert-butyl ester, 3-(5,5-dimethylhexyl)dioxirane-3-carboxylic acid tert-butyl ester, 7,7-dimethyloctaneperoxoic acid tert-butyl ester, 7,7-dimethylperoxycaprylic acid tert-butyl ester, tert-butyl 2,2-dimethyloctaneperoxoate, tert-butyl 2-ethyl-2,5-dimethyl-hexaneperoxoate, tert-butyl 2-ethyl-2,5-dimethylhexaneperoxoate, tert-butyl 3-(5,5-dimethylhexyl)-1,2-dioxirane-3-carboxylate, tert-butyl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate, tert-butyl 7,7-dimethyloctaneperoxoate
Molecular formula C14H26O4, C14H28O3
SMILES CC(C)(C)CCCCC1(OO1)C(=O)OC(C)(C)C, CC(C)(C)CCCCCC(=O)OOC(C)(C)C, CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C, CCCCCCC(C)(C)C(=O)OOC(C)(C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 60a3bb35-97b7-41c7-a532-987e86a4ad9d reaction products of neodecanoic acid (or neodecanoyl chloride derived from neodecanoic acid) and tert-butyl hydroperoxide

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=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)andtert-butylhydroperoxide||dimension=Environmental > media=Water > water_body=Surface water; cas=26748-41-4; added Common Chemistry CAS names as altLabel: 10M85, <em>tert</em>-Butyl perneodecanoate, <em>tert</em>-Butyl peroxyneodecanoate, Esperox 33, Esperox 33M, KLD 920, Lup 10, Luperox 10, Luperox 10M70, Luperox 10M75, Luperox TAPD, Lupersol 10, Lupersol 10M75, Neodecaneperoxoic acid, 1,1-dimethylethyl ester, PBND 100, Perbutyl ND, Perbutyl ND 100, Peroxan PND, Peroxyneodecanoic acid, <em>tert</em>-butyl ester, TBPND, TX 23, Trigonox 23, Trigonox 23C70, Trigonox 23C75, Trigonox 23W50; object_uuid=fo-e3f241b333d7f6f6
cas_match_labels 1 — consensus_match group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)andtert-butylhydroperoxide||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'26748-41-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-e3f241b333d7f6f6: {'26748-41-4': 'exactMatch'}
prefLabel 1 — consensus_match group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)andtert-butylhydroperoxide||dimension=Environmental > media=Water > water_body=Surface water; cas=26748-41-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.8290; pubchem_entropy=3.8559; current_score=4.8790; pubchem_score=4.1959; score_improvement=0.6832; threshold=0.400; min_margin=0.400; object_uuid=fo-e3f241b333d7f6f6

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Reaction Products Of Neodecanoic Acid (or Neodecanoyl Chloride Derived From Neodecanoic Acid) And Tert-butyl Hydroperoxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'tert-butyl 7,7-dimethyloctaneperoxoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'name:tert-butyl 7,7-dimethyloctaneperoxoate', 'https://pubchem.ncbi.nlm.nih.gov/compound/117856'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)andtert-butylhydroperoxide||dimension=Environmental > media=Water > water_body=Surface water; cas=26748-41-4; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.8290; pubchem_entropy=3.8559; current_score=4.8790; pubchem_score=4.1959; score_improvement=0.6832; threshold=0.400; min_margin=0.400; object_uuid=fo-e3f241b333d7f6f6
altLabel None [{'@value': 'Reaction Products Of Neodecanoic Acid (or Neodecanoyl Chloride Derived From Neodecanoic Acid) And Tert-butyl Hydroperoxide', '@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=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)andtert-butylhydroperoxide||dimension=Environmental > media=Water > water_body=Surface water; cas=26748-41-4; added current EF name as altLabel when prefLabel differs; object_uuid=fo-e3f241b333d7f6f6
altLabel [{'@value': 'Reaction Products Of Neodecanoic Acid (or Neodecanoyl Chloride Derived From Neodecanoic Acid) And Tert-butyl Hydroperoxide', '@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': '10M85', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>tert</em>-Butyl perneodecanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>tert</em>-Butyl peroxyneodecanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Esperox 33', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Esperox 33M', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'KLD 920', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Lup 10', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Luperox 10', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Luperox 10M70', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Luperox 10M75', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Luperox TAPD', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Lupersol 10', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Lupersol 10M75', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Neodecaneperoxoic acid, 1,1-dimethylethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'PBND 100', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Perbutyl ND', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Perbutyl ND 100', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroxan PND', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroxyneodecanoic acid, <em>tert</em>-butyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'TBPND', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'TX 23', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 23', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 23C70', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 23C75', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 23W50', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:26748-41-4', 'https://commonchemistry.cas.org/detail?cas_rn=26748-41-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)andtert-butylhydroperoxide||dimension=Environmental > media=Water > water_body=Surface water; cas=26748-41-4; added Common Chemistry CAS names as altLabel: 10M85, <em>tert</em>-Butyl perneodecanoate, <em>tert</em>-Butyl peroxyneodecanoate, Esperox 33, Esperox 33M, KLD 920, Lup 10, Luperox 10, Luperox 10M70, Luperox 10M75, Luperox TAPD, Lupersol 10, Lupersol 10M75, Neodecaneperoxoic acid, 1,1-dimethylethyl ester, PBND 100, Perbutyl ND, Perbutyl ND 100, Peroxan PND, Peroxyneodecanoic acid, <em>tert</em>-butyl ester, TBPND, TX 23, Trigonox 23, Trigonox 23C70, Trigonox 23C75, Trigonox 23W50; object_uuid=fo-e3f241b333d7f6f6
cas_match_labels None {'26748-41-4': 'exactMatch'} group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)andtert-butylhydroperoxide||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['ec_inventory']; cas_sources={'26748-41-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-e3f241b333d7f6f6: {'26748-41-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "60a3bb35-97b7-41c7-a532-987e86a4ad9d",
  "name": null,
  "cas_numbers": [
    "26748-41-4"
  ],
  "ec_numbers": [
    "247-955-1"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "60a3bb35-97b7-41c7-a532-987e86a4ad9d",
  "input_datasets": [
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  "source_refs": [
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      "source_flow_name": "reaction products of neodecanoic acid (or neodecanoyl chloride derived from neodecanoic acid) and tert-butyl hydroperoxide",
      "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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    }
  ],
  "prefLabel": [
    {
      "@value": "tert-butyl 7,7-dimethyloctaneperoxoate",
      "@language": "en",
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  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
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      "@value": [
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        "C14H28O3"
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      "rdfs:label": "Molecular formula",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "@value": [
        "CC(C)(C)CCCCC1(OO1)C(=O)OC(C)(C)C",
        "CC(C)(C)CCCCCC(=O)OOC(C)(C)C",
        "CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C",
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
        "InChI=1S/C14H26O4/c1-12(2,3)9-7-8-10-14(17-18-14)11(15)16-13(4,5)6/h7-10H2,1-6H3",
        "InChI=1S/C14H28O3/c1-13(2,3)11-9-7-8-10-12(15)16-17-14(4,5)6/h7-11H2,1-6H3",
        "InChI=1S/C14H28O3/c1-7-8-9-10-11-14(5,6)12(15)16-17-13(2,3)4/h7-11H2,1-6H3",
        "InChI=1S/C14H28O3/c1-8-14(7,10-9-11(2)3)12(15)16-17-13(4,5)6/h11H,8-10H2,1-7H3"
      ],
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      "provenance": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "2,2-dimethyloctaneperoxoic acid tert-butyl ester",
        "2,2-dimethylperoxycaprylic acid tert-butyl ester",
        "2-ethyl-2,5-dimethyl-hexaneperoxoic acid tert-butyl ester",
        "2-ethyl-2,5-dimethylhexaneperoxoic acid tert-butyl ester",
        "3-(5,5-dimethylhexyl)-3-dioxiranecarboxylic acid tert-butyl ester",
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