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2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate

UUID 579b4de9-be02-4f8f-87ba-c2676696cdf2
Flow Object IDfo-a80d3eed8017b809
Source EF 3.1
Context Environmental → Ground → Unknown
CAS Numbers 51240-95-0
EC Numbers 257-077-0
prefLabel ⓘ
Language Value Provenance
en 2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate
altLabel ⓘ
Language Value Provenance
en 1,1,3,3-Tetramethylbutyl perneodecanoate
en 1,1,3,3-Tetramethylbutyl peroxyneodecanoate
en 2,4,4-Trimethylpentyl-2-peroxy neodecanoate
en <em>tert</em>-Octyl peroxyneodecanoate
en Luperox 810
en Neodecaneperoxoic acid, 1,1,3,3-tetramethylbutyl ester
en Perocta ND
en Trigonox 151
en Trigonox 151C70
en Trigonox 151W50
en Trigonox 423
en Trigonox 423C70
References
Shared Properties
Predicate Value
InChIKey CRJIYMRJTJWVLU-UHFFFAOYSA-N, NWGNVAMBNXCDMP-UHFFFAOYSA-N, XTJYGTVCDMNODS-UHFFFAOYSA-N, YXAUCFKZAYHVNJ-UHFFFAOYSA-N
InChI InChI=1S/C18H34O4/c1-15(2,3)11-9-10-12-18(21-22-18)14(19)20-17(7,8)13-16(4,5)6/h9-13H2,1-8H3, InChI=1S/C18H36O3/c1-16(2,3)13-11-9-10-12-15(19)20-21-18(7,8)14-17(4,5)6/h9-14H2,1-8H3, InChI=1S/C18H36O3/c1-7-8-9-10-11-12-13-14-16(19)20-21-18(5,6)15-17(2,3)4/h7-15H2,1-6H3, InChI=1S/C18H36O3/c1-9-11-12-13-18(8,10-2)15(19)20-21-17(6,7)14-16(3,4)5/h9-14H2,1-8H3
IUPAC name 1,1,3,3-tetramethylbutyl 2-ethyl-2-methyl-heptaneperoxoate, 1,1,3,3-tetramethylbutyl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate, 1,1,3,3-tetramethylbutyl 7,7-dimethyloctaneperoxoate, 1,1,3,3-tetramethylbutyl decaneperoxoate, 2,4,4-trimethylpentan-2-yl 2-ethyl-2-methyl-heptaneperoxoate, 2,4,4-trimethylpentan-2-yl 2-ethyl-2-methylheptaneperoxoate, 2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)-1,2-dioxirane-3-carboxylate, 2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate, 2,4,4-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate, 2,4,4-trimethylpentan-2-yl decaneperoxoate, 2-ethyl-2-methyl-peroxyenanthic acid 1,1,3,3-tetramethylbutyl ester, 2-ethyl-2-methylheptaneperoxoic acid 2,4,4-trimethylpentan-2-yl ester, 3-(5,5-dimethylhexyl)-3-dioxiranecarboxylic acid 2,4,4-trimethylpentan-2-yl ester, 3-(5,5-dimethylhexyl)dioxirane-3-carboxylic acid 1,1,3,3-tetramethylbutyl ester, 7,7-dimethyloctaneperoxoic acid 2,4,4-trimethylpentan-2-yl ester, 7,7-dimethylperoxycaprylic acid 1,1,3,3-tetramethylbutyl ester, decaneperoxoic acid 2,4,4-trimethylpentan-2-yl ester, peroxycapric acid 1,1,3,3-tetramethylbutyl ester
Molecular formula C18H34O4, C18H36O3
SMILES CC(C)(C)CCCCC1(OO1)C(=O)OC(C)(C)CC(C)(C)C, CC(C)(C)CCCCCC(=O)OOC(C)(C)CC(C)(C)C, CCCCCC(C)(CC)C(=O)OOC(C)(C)CC(C)(C)C, CCCCCCCCCC(=O)OOC(C)(C)CC(C)(C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 579b4de9-be02-4f8f-87ba-c2676696cdf2 reaction products of neodecanoic acid (or neodecanoyl chloride derived from neodecanoic acid) and 1,1,3,3-tetramethylbutyl hydroperoxide

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 reaction products of neodecanoic acid (or neodecanoyl chloride derived from neodecanoic acid) and 1,1,3,3-tetramethylbutyl hydroperoxide Emissions/Emissions to soil/Emissions to soil, unspecified kg exactMatch —

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)and1,1,3,3-tetramethylbutylhydroperoxide||dimension=Environmental > media=Water > water_body=Ocean; cas=51240-95-0; added Common Chemistry CAS names as altLabel: 1,1,3,3-Tetramethylbutyl perneodecanoate, 1,1,3,3-Tetramethylbutyl peroxyneodecanoate, 2,4,4-Trimethylpentyl-2-peroxy neodecanoate, <em>tert</em>-Octyl peroxyneodecanoate, Luperox 810, Neodecaneperoxoic acid, 1,1,3,3-tetramethylbutyl ester, Perocta ND, Trigonox 151, Trigonox 151C70, Trigonox 151W50, Trigonox 423, Trigonox 423C70; object_uuid=fo-a80d3eed8017b809
cas_match_labels 1 — consensus_match group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)and1,1,3,3-tetramethylbutylhydroperoxide||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'51240-95-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-a80d3eed8017b809: {'51240-95-0': 'exactMatch'}
prefLabel 1 — consensus_match group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)and1,1,3,3-tetramethylbutylhydroperoxide||dimension=Environmental > media=Water > water_body=Ocean; cas=51240-95-0; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.9990; pubchem_entropy=4.1449; current_score=5.1590; pubchem_score=4.7249; score_improvement=0.4341; threshold=0.400; min_margin=0.400; object_uuid=fo-a80d3eed8017b809

Context Attributes

AttributeValue
dimensionEnvironmental
mediaGround
geographyUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Reaction Products Of Neodecanoic Acid (or Neodecanoyl Chloride Derived From Neodecanoic Acid) And 1,1,3,3-tetramethylbutyl Hydroperoxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'name:2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate', 'https://pubchem.ncbi.nlm.nih.gov/compound/6452377'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)and1,1,3,3-tetramethylbutylhydroperoxide||dimension=Environmental > media=Water > water_body=Ocean; cas=51240-95-0; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.9990; pubchem_entropy=4.1449; current_score=5.1590; pubchem_score=4.7249; score_improvement=0.4341; threshold=0.400; min_margin=0.400; object_uuid=fo-a80d3eed8017b809
altLabel None [{'@value': 'Reaction Products Of Neodecanoic Acid (or Neodecanoyl Chloride Derived From Neodecanoic Acid) And 1,1,3,3-tetramethylbutyl 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)and1,1,3,3-tetramethylbutylhydroperoxide||dimension=Environmental > media=Water > water_body=Ocean; cas=51240-95-0; added current EF name as altLabel when prefLabel differs; object_uuid=fo-a80d3eed8017b809
altLabel [{'@value': 'Reaction Products Of Neodecanoic Acid (or Neodecanoyl Chloride Derived From Neodecanoic Acid) And 1,1,3,3-tetramethylbutyl 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': '1,1,3,3-Tetramethylbutyl perneodecanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1,1,3,3-Tetramethylbutyl peroxyneodecanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '2,4,4-Trimethylpentyl-2-peroxy neodecanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>tert</em>-Octyl peroxyneodecanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Luperox 810', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Neodecaneperoxoic acid, 1,1,3,3-tetramethylbutyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Perocta ND', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 151', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 151C70', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 151W50', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 423', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 423C70', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:51240-95-0', 'https://commonchemistry.cas.org/detail?cas_rn=51240-95-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)and1,1,3,3-tetramethylbutylhydroperoxide||dimension=Environmental > media=Water > water_body=Ocean; cas=51240-95-0; added Common Chemistry CAS names as altLabel: 1,1,3,3-Tetramethylbutyl perneodecanoate, 1,1,3,3-Tetramethylbutyl peroxyneodecanoate, 2,4,4-Trimethylpentyl-2-peroxy neodecanoate, <em>tert</em>-Octyl peroxyneodecanoate, Luperox 810, Neodecaneperoxoic acid, 1,1,3,3-tetramethylbutyl ester, Perocta ND, Trigonox 151, Trigonox 151C70, Trigonox 151W50, Trigonox 423, Trigonox 423C70; object_uuid=fo-a80d3eed8017b809
cas_match_labels None {'51240-95-0': 'exactMatch'} group_key=reactionproductsofneodecanoicacid(orneodecanoylchloridederivedfromneodecanoicacid)and1,1,3,3-tetramethylbutylhydroperoxide||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'51240-95-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-a80d3eed8017b809: {'51240-95-0': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "name": null,
  "cas_numbers": [
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  "ec_numbers": [
    "257-077-0"
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  "context": {
    "dimension": "Environmental",
    "media": "Ground",
    "geography": "Unknown"
  },
  "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": 0.16116
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 1.3064e-7
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 1.3064e-7
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    {
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      "name": "Ecotoxicity, freshwater_organics",
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      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.16116
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  ],
  "source": "EF 3.1",
  "identifier": "579b4de9-be02-4f8f-87ba-c2676696cdf2",
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        "original_context": [
          "Emissions",
          "Emissions to soil",
          "Emissions to soil, unspecified"
        ]
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    }
  ],
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  "properties": {
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        "CC(C)(C)CCCCC1(OO1)C(=O)OC(C)(C)CC(C)(C)C",
        "CC(C)(C)CCCCCC(=O)OOC(C)(C)CC(C)(C)C",
        "CCCCCC(C)(CC)C(=O)OOC(C)(C)CC(C)(C)C",
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        "InChI=1S/C18H36O3/c1-16(2,3)13-11-9-10-12-15(19)20-21-18(7,8)14-17(4,5)6/h9-14H2,1-8H3",
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      "@value": [
        "1,1,3,3-tetramethylbutyl 2-ethyl-2-methyl-heptaneperoxoate",
        "1,1,3,3-tetramethylbutyl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate",
        "1,1,3,3-tetramethylbutyl 7,7-dimethyloctaneperoxoate",
        "1,1,3,3-tetramethylbutyl decaneperoxoate",
        "2,4,4-trimethylpentan-2-yl 2-ethyl-2-methyl-heptaneperoxoate",
        "2,4,4-trimethylpentan-2-yl 2-ethyl-2-methylheptaneperoxoate",
        "2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)-1,2-dioxirane-3-carboxylate",
        "2,4,4-trimethylpentan-2-yl 3-(5,5-dimethylhexyl)dioxirane-3-carboxylate",
        "2,4,4-trimethylpentan-2-yl 7,7-dimethyloctaneperoxoate",
        "2,4,4-trimethylpentan-2-yl decaneperoxoate",
        "2-ethyl-2-methyl-peroxyenanthic acid 1,1,3,3-tetramethylbutyl ester",
        "2-ethyl-2-methylheptaneperoxoic acid 2,4,4-trimethylpentan-2-yl ester",
        "3-(5,5-dimethylhexyl)-3-dioxiranecarboxylic acid 2,4,4-trimethylpentan-2-yl ester",
        "3-(5,5-dimethylhexyl)dioxirane-3-carboxylic acid 1,1,3,3-tetramethylbutyl ester",
        "7,7-dimethyloctaneperoxoic acid 2,4,4-trimethylpentan-2-yl ester",
        "7,7-dimethylperoxycaprylic acid 1,1,3,3-tetramethylbutyl ester",
        "decaneperoxoic acid 2,4,4-trimethylpentan-2-yl ester",
        "peroxycapric acid 1,1,3,3-tetramethylbutyl ester"
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