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Fatty Acid C18 Unsat Ester With Pentaerytritol

UUID 5085be31-6964-41a9-821a-ddc2315250e0
Flow Object IDfo-7fea200eab970f34
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 25151-96-6
EC Numbers 246-665-2
prefLabel
Language Value Provenance
en Fatty Acid C18 Unsat Ester With Pentaerytritol
altLabel
Language Value Provenance
en (<em>Z</em>)-9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester
en 1,1′-[2,2-Bis(hydroxymethyl)-1,3-propanediyl] di-(9<em>Z</em>)-9-octadecenoate
en 9-Octadecenoic acid (9<em>Z</em>)-, 1,1′-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester
en 9-Octadecenoic acid (9<em>Z</em>)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester
en 9-Octadecenoic acid (<em>Z</em>)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester
en Oleic acid, 2,2-bis(hydroxymethyl)trimethylene ester
en Pentaerythritol, dioleate
en Pentaerythrityl dioleate
References
Shared Properties
Predicate Value
InChIKey BJXXCOMGRRCAGN-CLFAGFIQSA-N, BJXXCOMGRRCAGN-UHFFFAOYSA-N, BJXXCOMGRRCAGN-XPWSMXQVSA-N, CFKKYVMRMWYVOV-UHFFFAOYSA-N, RCWUXKXEWJVOAO-CVBJKYQLSA-N, RCWUXKXEWJVOAO-UHFFFAOYSA-N
InChI InChI=1S/2C10H20.2C8H16O2.C5H12O4/c2*1-3-5-7-9-10-8-6-4-2;2*1-2-3-4-5-6-7-8(9)10;6-1-5(2-7,3-8)4-9/h2*3H,1,4-10H2,2H3;2*2-7H2,1H3,(H,9,10);6-9H,1-4H2, InChI=1S/2C18H34O2.C5H12O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2, InChI=1S/2C18H34O2.C5H12O4/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;6-1-5(2-7,3-8)4-9/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);6-9H,1-4H2/b2*10-9-;, InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3, InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17+,20-18+, InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17-,20-18-
IUPAC name (E)-9-octadecenoic acid [2,2-bis(hydroxymethyl)-3-[(E)-1-oxooctadec-9-enoxy]propyl] ester, (E)-octadec-9-enoic acid [2,2-dimethylol-3-[(E)-octadec-9-enoyl]oxy-propyl] ester, (Z)-9-octadecenoic acid [2,2-bis(hydroxymethyl)-3-[(Z)-1-oxooctadec-9-enoxy]propyl] ester, (Z)-octadec-9-enoic acid [2,2-dimethylol-3-[(Z)-octadec-9-enoyl]oxy-propyl] ester, 2,2-bis(hydroxymethyl)propane-1,3-diol;bis((Z)-9-octadecenoic acid), 2,2-bis(hydroxymethyl)propane-1,3-diol;bis((Z)-octadec-9-enoic acid), 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1-decene);bis(octanoic acid), 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(9-octadecenoic acid), 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dec-1-ene);bis(octanoic acid), 2,2-bis(hydroxymethyl)propane-1,3-diol;bis(octadec-9-enoic acid), 2,2-dimethylolpropane-1,3-diol;bis(octadec-9-enoic acid), 2,2-dimethylolpropane-1,3-diol;oleic acid, 9-octadecenoic acid [2,2-bis(hydroxymethyl)-3-(1-oxooctadec-9-enoxy)propyl] ester, [2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxy-propyl] (E)-octadec-9-enoate, [2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate, [2,2-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate, [2,2-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate, [2,2-bis(hydroxymethyl)-3-octadec-9-enoyloxy-propyl] octadec-9-enoate, [2,2-bis(hydroxymethyl)-3-octadec-9-enoyloxypropyl] octadec-9-enoate, caprylic acid;bis(dec-1-ene);2,2-dimethylolpropane-1,3-diol, octadec-9-enoic acid (2,2-dimethylol-3-octadec-9-enoyloxy-propyl) ester
Molecular formula C41H76O6, C41H80O8, C41H84O8
SMILES CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)(CO)CO, CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.C(O)C(CO)(CO)CO, CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(CO)CO, CCCCCCCCC=C.CCCCCCCCC=C.CCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)(CO)CO)O, CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.C(C(CO)(CO)CO)O, CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCCCCCCCC

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 5085be31-6964-41a9-821a-ddc2315250e0 fatty acid c18 unsat ester with pentaerytritol

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 fatty acid c18 unsat ester with pentaerytritol Emissions/Emissions to water/Emissions to water, unspecified 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=fattyacidc18unsatesterwithpentaerytritol||dimension=Environmental > media=Water > water_body=Ocean; cas=25151-96-6; added Common Chemistry CAS names as altLabel: (<em>Z</em>)-9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester, 1,1′-[2,2-Bis(hydroxymethyl)-1,3-propanediyl] di-(9<em>Z</em>)-9-octadecenoate, 9-Octadecenoic acid (9<em>Z</em>)-, 1,1′-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester, 9-Octadecenoic acid (9<em>Z</em>)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester, 9-Octadecenoic acid (<em>Z</em>)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester, Oleic acid, 2,2-bis(hydroxymethyl)trimethylene ester, Pentaerythritol, dioleate, Pentaerythrityl dioleate; object_uuid=fo-7fea200eab970f34
cas_match_labels 1 consensus_match group_key=fattyacidc18unsatesterwithpentaerytritol||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'25151-96-6': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-7fea200eab970f34: {'25151-96-6': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '(<em>Z</em>)-9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25151-96-6', 'https://commonchemistry.cas.org/detail?cas_rn=25151-96-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1,1′-[2,2-Bis(hydroxymethyl)-1,3-propanediyl] di-(9<em>Z</em>)-9-octadecenoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25151-96-6', 'https://commonchemistry.cas.org/detail?cas_rn=25151-96-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '9-Octadecenoic acid (9<em>Z</em>)-, 1,1′-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25151-96-6', 'https://commonchemistry.cas.org/detail?cas_rn=25151-96-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '9-Octadecenoic acid (9<em>Z</em>)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25151-96-6', 'https://commonchemistry.cas.org/detail?cas_rn=25151-96-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '9-Octadecenoic acid (<em>Z</em>)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25151-96-6', 'https://commonchemistry.cas.org/detail?cas_rn=25151-96-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Oleic acid, 2,2-bis(hydroxymethyl)trimethylene ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25151-96-6', 'https://commonchemistry.cas.org/detail?cas_rn=25151-96-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pentaerythritol, dioleate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25151-96-6', 'https://commonchemistry.cas.org/detail?cas_rn=25151-96-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pentaerythrityl dioleate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25151-96-6', 'https://commonchemistry.cas.org/detail?cas_rn=25151-96-6'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=fattyacidc18unsatesterwithpentaerytritol||dimension=Environmental > media=Water > water_body=Ocean; cas=25151-96-6; added Common Chemistry CAS names as altLabel: (<em>Z</em>)-9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester, 1,1′-[2,2-Bis(hydroxymethyl)-1,3-propanediyl] di-(9<em>Z</em>)-9-octadecenoate, 9-Octadecenoic acid (9<em>Z</em>)-, 1,1′-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester, 9-Octadecenoic acid (9<em>Z</em>)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester, 9-Octadecenoic acid (<em>Z</em>)-, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester, Oleic acid, 2,2-bis(hydroxymethyl)trimethylene ester, Pentaerythritol, dioleate, Pentaerythrityl dioleate; object_uuid=fo-7fea200eab970f34
cas_match_labels None {'25151-96-6': 'exactMatch'} group_key=fattyacidc18unsatesterwithpentaerytritol||dimension=Environmental > media=Water > water_body=Ocean; group_sources=['ec_inventory']; cas_sources={'25151-96-6': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-7fea200eab970f34: {'25151-96-6': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "(E)-9-octadecenoic acid [2,2-bis(hydroxymethyl)-3-[(E)-1-oxooctadec-9-enoxy]propyl] ester",
        "(E)-octadec-9-enoic acid [2,2-dimethylol-3-[(E)-octadec-9-enoyl]oxy-propyl] ester",
        "(Z)-9-octadecenoic acid [2,2-bis(hydroxymethyl)-3-[(Z)-1-oxooctadec-9-enoxy]propyl] ester",
        "(Z)-octadec-9-enoic acid [2,2-dimethylol-3-[(Z)-octadec-9-enoyl]oxy-propyl] ester",
        "2,2-bis(hydroxymethyl)propane-1,3-diol;bis((Z)-9-octadecenoic acid)",
        "2,2-bis(hydroxymethyl)propane-1,3-diol;bis((Z)-octadec-9-enoic acid)",
        "2,2-bis(hydroxymethyl)propane-1,3-diol;bis(1-decene);bis(octanoic acid)",
        "2,2-bis(hydroxymethyl)propane-1,3-diol;bis(9-octadecenoic acid)",
        "2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dec-1-ene);bis(octanoic acid)",
        "2,2-bis(hydroxymethyl)propane-1,3-diol;bis(octadec-9-enoic acid)",
        "2,2-dimethylolpropane-1,3-diol;bis(octadec-9-enoic acid)",
        "2,2-dimethylolpropane-1,3-diol;oleic acid",
        "9-octadecenoic acid [2,2-bis(hydroxymethyl)-3-(1-oxooctadec-9-enoxy)propyl] ester",
        "[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxy-propyl] (E)-octadec-9-enoate",
        "[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate",
        "[2,2-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate",
        "[2,2-bis(hydroxymethyl)-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate",
        "[2,2-bis(hydroxymethyl)-3-octadec-9-enoyloxy-propyl] octadec-9-enoate",
        "[2,2-bis(hydroxymethyl)-3-octadec-9-enoyloxypropyl] octadec-9-enoate",
        "caprylic acid;bis(dec-1-ene);2,2-dimethylolpropane-1,3-diol",
        "octadec-9-enoic acid (2,2-dimethylol-3-octadec-9-enoyloxy-propyl) ester"
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