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Bis(2,4,4-trimethylpentyl)peroxyanhydride

UUID 6bf3cee6-aa55-4c62-9b6d-e023cb602d7b
Flow Object IDfo-38ca4e89aa962456
Source EF 3.1
Context Environmental → Air → Ground level → Urban (>1000 people/square mile)
CAS Numbers 3851-87-4
EC Numbers 223-356-0
prefLabel
Language Value Provenance
en Bis(2,4,4-trimethylpentyl)peroxyanhydride
altLabel ⓘ
Language Value Provenance
en 3,5,5-Trimethylhexanoyl peroxide
en Bis(3,5,5-trimethyl-1-oxohexyl) peroxide
en Bis(3,5,5-trimethylhexanoyl) peroxide
en Lup 219
en Luperox 219
en Peroxide, bis(3,5,5-trimethyl-1-oxohexyl)
en Peroxide, bis(3,5,5-trimethylhexanoyl)
en Peroyl 355
en Peroyl 355-75 (<em>S</em>)
en Peroyl 355S
en TX 36
en Trigonox 36
en Trigonox 36C75
en USP 355M
References
Shared Properties
Predicate Value
InChIKey KFGFVPMRLOQXNB-KBPBESRZSA-N, KFGFVPMRLOQXNB-UHFFFAOYSA-N, KTDRRIFHPBRCMS-OMJAZACRSA-N, KTDRRIFHPBRCMS-PGAJIAHISA-N
InChI InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3, InChI=1S/C18H34O4/c1-13(11-17(3,4)5)9-15(19)21-22-16(20)10-14(2)12-18(6,7)8/h13-14H,9-12H2,1-8H3/t13-,14-/m0/s1, InChI=1S/C28H50O3S/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(6,29)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1, InChI=1S/C28H50O3S/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(6,29)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h19-26H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27-,28+/m0/s1
IUPAC name (3R)-3,5,5-trimethylhexaneperoxoic acid [(3R)-3,5,5-trimethyl-1-oxohexyl] ester, (3R)-3,5,5-trimethylhexaneperoxoic acid [(3R)-3,5,5-trimethylhexanoyl] ester, 3,5,5-trimethylhexaneperoxoic acid (3,5,5-trimethyl-1-oxohexyl) ester, 3,5,5-trimethylhexaneperoxoic acid 3,5,5-trimethylhexanoyl ester, 3,5,5-trimethylhexanoyl 3,5,5-trimethylhexaneperoxoate, [(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate, [(10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate, [(3R)-3,5,5-trimethylhexanoyl] (3R)-3,5,5-trimethylhexaneperoxoate, [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate, [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate, methanesulfonic acid [(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester, methanesulfonic acid [(10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester, methanesulfonic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester, methanesulfonic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester
Molecular formula C18H34O4, C28H50O3S
SMILES CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)C)C)C, CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(C4)OS(=O)(=O)C)C)C, CC(CC(=O)OOC(=O)CC(C)CC(C)(C)C)CC(C)(C)C, C[C@@H](CC(=O)OOC(=O)C[C@H](C)CC(C)(C)C)CC(C)(C)C, C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)C)C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 6bf3cee6-aa55-4c62-9b6d-e023cb602d7b bis(2,4,4-trimethylpentyl)peroxyanhydride

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 bis(2,4,4-trimethylpentyl)peroxyanhydride Emissions/Emissions to air/Emissions to urban air close to ground 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=bis(2,4,4-trimethylpentyl)peroxyanhydride||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=3851-87-4; added Common Chemistry CAS names as altLabel: 3,5,5-Trimethylhexanoyl peroxide, Bis(3,5,5-trimethyl-1-oxohexyl) peroxide, Bis(3,5,5-trimethylhexanoyl) peroxide, Lup 219, Luperox 219, Peroxide, bis(3,5,5-trimethyl-1-oxohexyl), Peroxide, bis(3,5,5-trimethylhexanoyl), Peroyl 355, Peroyl 355-75 (<em>S</em>), Peroyl 355S, TX 36, Trigonox 36, Trigonox 36C75, USP 355M; object_uuid=fo-38ca4e89aa962456
cas_match_labels 1 — consensus_match group_key=bis(2,4,4-trimethylpentyl)peroxyanhydride||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'3851-87-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-38ca4e89aa962456: {'3851-87-4': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataGround level
population_densityUrban (>1000 people/square mile)

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '3,5,5-Trimethylhexanoyl peroxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Bis(3,5,5-trimethyl-1-oxohexyl) peroxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Bis(3,5,5-trimethylhexanoyl) peroxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Lup 219', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Luperox 219', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroxide, bis(3,5,5-trimethyl-1-oxohexyl)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroxide, bis(3,5,5-trimethylhexanoyl)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroyl 355', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroyl 355-75 (<em>S</em>)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroyl 355S', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'TX 36', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 36', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 36C75', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'USP 355M', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:3851-87-4', 'https://commonchemistry.cas.org/detail?cas_rn=3851-87-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=bis(2,4,4-trimethylpentyl)peroxyanhydride||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=3851-87-4; added Common Chemistry CAS names as altLabel: 3,5,5-Trimethylhexanoyl peroxide, Bis(3,5,5-trimethyl-1-oxohexyl) peroxide, Bis(3,5,5-trimethylhexanoyl) peroxide, Lup 219, Luperox 219, Peroxide, bis(3,5,5-trimethyl-1-oxohexyl), Peroxide, bis(3,5,5-trimethylhexanoyl), Peroyl 355, Peroyl 355-75 (<em>S</em>), Peroyl 355S, TX 36, Trigonox 36, Trigonox 36C75, USP 355M; object_uuid=fo-38ca4e89aa962456
cas_match_labels None {'3851-87-4': 'exactMatch'} group_key=bis(2,4,4-trimethylpentyl)peroxyanhydride||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'3851-87-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-38ca4e89aa962456: {'3851-87-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "InChI=1S/C28H50O3S/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(31-32(6,29)30)14-16-27(21,4)26(23)15-17-28(24,25)5/h19-26H,7-18H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1",
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      "@value": [
        "(3R)-3,5,5-trimethylhexaneperoxoic acid [(3R)-3,5,5-trimethyl-1-oxohexyl] ester",
        "(3R)-3,5,5-trimethylhexaneperoxoic acid [(3R)-3,5,5-trimethylhexanoyl] ester",
        "3,5,5-trimethylhexaneperoxoic acid (3,5,5-trimethyl-1-oxohexyl) ester",
        "3,5,5-trimethylhexaneperoxoic acid 3,5,5-trimethylhexanoyl ester",
        "3,5,5-trimethylhexanoyl 3,5,5-trimethylhexaneperoxoate",
        "[(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate",
        "[(10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate",
        "[(3R)-3,5,5-trimethylhexanoyl] (3R)-3,5,5-trimethylhexaneperoxoate",
        "[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate",
        "[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate",
        "methanesulfonic acid [(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester",
        "methanesulfonic acid [(10S,13R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester",
        "methanesulfonic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester",
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