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Tert-butyl 3,5,5-tris(methylperoxy)hexanoate

UUID f535e806-b17a-40cf-b77a-c48be132513e
Flow Object IDfo-799d3bb72aab1767
Source EF 3.1
Context Environmental → Water → Surface water
CAS Numbers 13122-18-4
EC Numbers 236-050-7
prefLabel
Language Value Provenance
en Tert-butyl 3,5,5-tris(methylperoxy)hexanoate
altLabel ⓘ
Language Value Provenance
en <em>tert</em>-Butyl 3,5,5-trimethylhexaneperoxoate
en <em>tert</em>-Butyl 3,5,5-trimethylhexanoyl peroxide
en <em>tert</em>-Butyl 3,5,5-trimethylperoxyhexanoate
en <em>tert</em>-Butyl peroxy-3,5,5-trimethylhexanoate
en Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester
en Luperox 270
en Perbutyl 355
en Peroxan PIN
en Peroxyhexanoic acid, 3,5,5-trimethyl-, <em>tert</em>-butyl ester
en Trigonox 42
en Trigonox 42-40B
en Trigonox 42-50PS
en Trigonox 42PR
en Trigonox 42S
References
Shared Properties
Predicate Value
InChIKey DGSCDBBZHHKDRC-UHFFFAOYSA-N, DQRRDCBMIGHVDV-UHFFFAOYSA-M, VSJBBIJIXZVVLQ-JTQLQIEISA-N, VSJBBIJIXZVVLQ-UHFFFAOYSA-N, WJZKKDGAOSEODK-UHFFFAOYSA-M
InChI InChI=1S/C12H8N2.C9H11NO2.Cu.NO3.2H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;10-8(9(11)12)6-7-4-2-1-3-5-7;;2-1(3)4;;/h1-8H;1-5,8H,6,10H2,(H,11,12);;;2*1H2/q;;+2;-1;;/p-1, InChI=1S/C13H24O4/c1-9(8-11(2,3)4)13(16-17-13)10(14)15-12(5,6)7/h9H,8H2,1-7H3, InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3, InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3/t10-/m0/s1, InChI=1S/C13H26O4/c1-10(7-11(14)15)8-13(5,6)9-16-17-12(2,3)4/h10H,7-9H2,1-6H3,(H,14,15)/p-1
IUPAC name (3R)-3,5,5-trimethylhexaneperoxoic acid tert-butyl ester, 3,5,5-trimethylhexaneperoxoic acid tert-butyl ester, 3-(1,3,3-trimethylbutyl)dioxirane-3-carboxylic acid tert-butyl ester, 3-(4,4-dimethylpentan-2-yl)-3-dioxiranecarboxylic acid tert-butyl ester, 6-tert-butyldioxy-3,5,5-trimethylhexanoate, 6-tert-butylperoxy-3,5,5-trimethyl-hexanoate, 6-tert-butylperoxy-3,5,5-trimethylhexanoate, copper;2-amino-3-phenyl-propanoate;1,10-phenanthroline;nitrate;dihydrate, copper;2-amino-3-phenylpropanoate;1,10-phenanthroline;nitrate;dihydrate, copper;2-azanyl-3-phenyl-propanoate;1,10-phenanthroline;nitrate;dihydrate, cupric;2-amino-3-phenyl-propionate;1,10-phenanthroline;nitrate;dihydrate, tert-butyl (3R)-3,5,5-trimethylhexaneperoxoate, tert-butyl 3,5,5-trimethylhexaneperoxoate, tert-butyl 3-(1,3,3-trimethylbutyl)dioxirane-3-carboxylate, tert-butyl 3-(4,4-dimethylpentan-2-yl)-1,2-dioxirane-3-carboxylate, tert-butyl 3-(4,4-dimethylpentan-2-yl)dioxirane-3-carboxylate
Molecular formula C13H24O4, C13H25O4-, C13H26O3, C21H22CuN4O7
SMILES C1=CC=C(C=C1)CC(C(=O)[O-])N.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[N+](=O)([O-])[O-].O.O.[Cu+2], CC(CC(=O)OOC(C)(C)C)CC(C)(C)C, CC(CC(=O)[O-])CC(C)(C)COOC(C)(C)C, CC(CC(C)(C)C)C1(OO1)C(=O)OC(C)(C)C, C[C@@H](CC(=O)OOC(C)(C)C)CC(C)(C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 f535e806-b17a-40cf-b77a-c48be132513e tert-butyl 3,5,5-tris(methylperoxy)hexanoate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 tert-butyl 3,5,5-tris(methylperoxy)hexanoate Emissions/Emissions to water/Emissions to fresh 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=tert-butyl3,5,5-tris(methylperoxy)hexanoate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=13122-18-4; added Common Chemistry CAS names as altLabel: <em>tert</em>-Butyl 3,5,5-trimethylhexaneperoxoate, <em>tert</em>-Butyl 3,5,5-trimethylhexanoyl peroxide, <em>tert</em>-Butyl 3,5,5-trimethylperoxyhexanoate, <em>tert</em>-Butyl peroxy-3,5,5-trimethylhexanoate, Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester, Luperox 270, Perbutyl 355, Peroxan PIN, Peroxyhexanoic acid, 3,5,5-trimethyl-, <em>tert</em>-butyl ester, Trigonox 42, Trigonox 42-40B, Trigonox 42-50PS, Trigonox 42PR, Trigonox 42S; object_uuid=fo-799d3bb72aab1767
cas_match_labels 1 — consensus_match group_key=tert-butyl3,5,5-tris(methylperoxy)hexanoate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory']; cas_sources={'13122-18-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-799d3bb72aab1767: {'13122-18-4': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodySurface water

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '<em>tert</em>-Butyl 3,5,5-trimethylhexaneperoxoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>tert</em>-Butyl 3,5,5-trimethylhexanoyl peroxide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>tert</em>-Butyl 3,5,5-trimethylperoxyhexanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>tert</em>-Butyl peroxy-3,5,5-trimethylhexanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Luperox 270', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Perbutyl 355', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroxan PIN', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Peroxyhexanoic acid, 3,5,5-trimethyl-, <em>tert</em>-butyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 42', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 42-40B', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 42-50PS', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 42PR', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Trigonox 42S', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13122-18-4', 'https://commonchemistry.cas.org/detail?cas_rn=13122-18-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=tert-butyl3,5,5-tris(methylperoxy)hexanoate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=13122-18-4; added Common Chemistry CAS names as altLabel: <em>tert</em>-Butyl 3,5,5-trimethylhexaneperoxoate, <em>tert</em>-Butyl 3,5,5-trimethylhexanoyl peroxide, <em>tert</em>-Butyl 3,5,5-trimethylperoxyhexanoate, <em>tert</em>-Butyl peroxy-3,5,5-trimethylhexanoate, Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester, Luperox 270, Perbutyl 355, Peroxan PIN, Peroxyhexanoic acid, 3,5,5-trimethyl-, <em>tert</em>-butyl ester, Trigonox 42, Trigonox 42-40B, Trigonox 42-50PS, Trigonox 42PR, Trigonox 42S; object_uuid=fo-799d3bb72aab1767
cas_match_labels None {'13122-18-4': 'exactMatch'} group_key=tert-butyl3,5,5-tris(methylperoxy)hexanoate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory']; cas_sources={'13122-18-4': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-799d3bb72aab1767: {'13122-18-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "3,5,5-trimethylhexaneperoxoic acid tert-butyl ester",
        "3-(1,3,3-trimethylbutyl)dioxirane-3-carboxylic acid tert-butyl ester",
        "3-(4,4-dimethylpentan-2-yl)-3-dioxiranecarboxylic acid tert-butyl ester",
        "6-tert-butyldioxy-3,5,5-trimethylhexanoate",
        "6-tert-butylperoxy-3,5,5-trimethyl-hexanoate",
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        "tert-butyl (3R)-3,5,5-trimethylhexaneperoxoate",
        "tert-butyl 3,5,5-trimethylhexaneperoxoate",
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