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

UUID ab8e02e4-73cf-4c96-97f8-1b7274533d82
Deprecated yes
Replaced By 8c07a17c-4a2e-48cf-bedf-9b4632b7f966
Flow Object IDfo-a80d3eed8017b809
Source EF 3.1
Context Environmental → Water → 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 ab8e02e4-73cf-4c96-97f8-1b7274533d82 reaction products of neodecanoic acid (or neodecanoyl chloride derived from neodecanoic acid) and 1,1,3,3-tetramethylbutyl 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)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
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 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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    "water_body": "Unknown"
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  "unit": "kg",
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        "7,7-dimethyloctaneperoxoic acid 2,4,4-trimethylpentan-2-yl ester",
        "7,7-dimethylperoxycaprylic acid 1,1,3,3-tetramethylbutyl ester",
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