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Reaction Mass Of C7-9-alkyl 3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate

Flow Object IDfo-ee5f41c400a41f72
TypeConsensus
prefLabel
Label Language
Reaction Mass Of C7-9-alkyl 3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate en
Alt Labels
Label Language Provenance
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters en —
CAS Numbers125643-61-0
EC Numbers406-040-9
Changes Applied26

Properties

Predicate Value
InChIKey AYFIFGYADZQYMA-UHFFFAOYSA-M, CFXCGWWYIDZIMU-UHFFFAOYSA-N, PJZFNEYJOZUEGS-UHFFFAOYSA-N
InChI InChI=1S/C24H40O3/c1-9-11-17(10-2)16-27-21(25)13-12-18-14-19(23(3,4)5)22(26)20(15-18)24(6,7)8/h14-15,17,26H,9-13,16H2,1-8H3, InChI=1S/C25H42O3/c1-8-9-10-11-12-13-14-19(23(27)28)15-18-16-20(24(2,3)4)22(26)21(17-18)25(5,6)7/h16-17,19,26H,8-15H2,1-7H3,(H,27,28)/p-1, InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3
IUPAC name 2-(3,5-ditert-butyl-4-hydroxy-benzyl)caprate, 2-[(3,5-ditert-butyl-4-hydroxy-phenyl)methyl]decanoate, 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]decanoate, 2-[(3,5-ditert-butyl-4-oxidanyl-phenyl)methyl]decanoate, 2-ethylpentyl 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoate, 2-ethylpentyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate, 2-ethylpentyl 3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoate, 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propionic acid 2-ethylpentyl ester, 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propionic acid octyl ester, 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid 2-ethylpentyl ester, 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid octyl ester, octyl 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoate, octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate, octyl 3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoate
Molecular formula C24H40O3, C25H41O3-, C25H42O3
SMILES CCCC(CC)COC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C, CCCCCCCCC(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)C(=O)[O-], CCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C

References

Linked Elementary Flows

UUID Source Unit Context LCIA Factors Consensus Changes
a164a6ca… EF 3.1 kg Environmental → Air → Aircraft cruise height 4 2
ba7b7dfd… EF 3.1 kg Environmental → Air → Ground level → Rural (<1000 people/square mile) 0 2
facc861b… EF 3.1 kg Environmental → Air → Ground level → Urban (>1000 people/square mile) 4 2
454bf462… EF 3.1 kg Environmental → Air → High stack, >150 meters 4 2
729bc142… EF 3.1 kg Environmental → Air → Unknown 4 2
ec2febe4… EF 3.1 kg Environmental → Air → Unknown 4 2
dcf7c597… EF 3.1 kg Environmental → Ground → Agricultural 4 2
02edc2e2… EF 3.1 kg Environmental → Ground → Unknown 4 2
e2b1ed48… EF 3.1 kg Environmental → Water → Ocean 4 2
6b3a2ffb… EF 3.1 kg Environmental → Water → Surface water 4 2
731672dd… EF 3.1 kg Environmental → Water → Unknown 4 2
▶

Changes Applied
Elementary Flow Field Old Value New Value Comment
02edc2e2… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
02edc2e2… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
357b7744… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
357b7744… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
454bf462… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
454bf462… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
6b3a2ffb… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
6b3a2ffb… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
729bc142… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
729bc142… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
731672dd… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
731672dd… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
a164a6ca… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
a164a6ca… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
ba7b7dfd… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
ba7b7dfd… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
dcf7c597… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
dcf7c597… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
df8e7502… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
df8e7502… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
e2b1ed48… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
e2b1ed48… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
ec2febe4… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
ec2febe4… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}
facc861b… altLabel — [{"@value":"Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:125643-61-0","https://commonchemistry.cas.org/detail?cas_rn=125643-61-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; cas=125643-61-0; added Common Chemistry CAS names as altLabel: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters; object_uuid=fo-ee5f41c400a41f72
facc861b… cas_match_labels — {"125643-61-0":"exactMatch"} group_key=reactionmassofc7-9-alkyl3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'125643-61-0': []}; assigned CAS labels from group consensus; object_uuid=fo-ee5f41c400a41f72: {'125643-61-0': 'exactMatch'}

Flow Object JSON

{
  "flow_object_id": "fo-ee5f41c400a41f72",
  "prefLabel": [
    {
      "@value": "Reaction Mass Of C7-9-alkyl 3-(3,5-di-trans-butyl-4-hydroxyphenyl)propionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
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  ],
  "altLabel": [
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      "@value": "Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, C<sub>7-9</sub>-branched alkyl esters",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "altLabel"
      }
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  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C24H40O3",
        "C25H41O3-",
        "C25H42O3"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AYFIFGYADZQYMA-UHFFFAOYSA-M",
        "CFXCGWWYIDZIMU-UHFFFAOYSA-N",
        "PJZFNEYJOZUEGS-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCC(CC)COC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C",
        "CCCCCCCCC(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)C(=O)[O-]",
        "CCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.props.SMILES"
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C24H40O3/c1-9-11-17(10-2)16-27-21(25)13-12-18-14-19(23(3,4)5)22(26)20(15-18)24(6,7)8/h14-15,17,26H,9-13,16H2,1-8H3",
        "InChI=1S/C25H42O3/c1-8-9-10-11-12-13-14-19(23(27)28)15-18-16-20(24(2,3)4)22(26)21(17-18)25(5,6)7/h16-17,19,26H,8-15H2,1-7H3,(H,27,28)/p-1",
        "InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
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