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1-Octyl 2-(phenylmethyl) 1,2-benzenedicarboxylate
| Flow Object ID | fo-5371f372c891374a | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Type | Consensus | |||||||||
| prefLabel |
|
|||||||||
| Alt Labels |
|
|||||||||
| CAS Numbers |
68515-40-2
|
|||||||||
| EC Numbers |
271-082-5
|
|||||||||
| Changes Applied | 26 |
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 610ecedc-4334-4cc8-a0a0-0fe67680d2ab |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
WHHSHXMIKFVAEK-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C23H28O4/c1-2-3-4-5-6-12-17-26-22(24)20-15-10-11-16-21(20)23(25)27-18-19-13-8-7-9-14-19/h7-11,13-16H,2-6,12,17-18H2,1H3
|
| IUPAC name |
2-O-benzyl 1-O-octyl benzene-1,2-dicarboxylate, O1-octyl O2-(phenylmethyl) benzene-1,2-dicarboxylate, O2-benzyl O1-octyl benzene-1,2-dicarboxylate, benzene-1,2-dicarboxylic acid O1-octyl ester O2-(phenylmethyl) ester, benzene-1,2-dicarboxylic acid O2-benzyl ester O1-octyl ester
|
| Molecular formula |
C23H28O4
|
| Molecular mass |
368.473
|
| Monoisotopic mass |
368.198759
|
| SMILES |
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2, CCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J162.985I
- https://chem.echa.europa.eu/100.013.637
- https://commonchemistry.cas.org/detail?cas_rn=1248-43-7
- https://commonchemistry.cas.org/detail?cas_rn=68515-40-2
- https://comptox.epa.gov/dashboard/DTXSID00873993
- https://pubchem.ncbi.nlm.nih.gov/compound/102047
- https://www.wikidata.org/wiki/Q72445054
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
83fd43bc… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
be08857e… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
b836af2b… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
d7108549… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
b8be5cf9… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
c39b8ce4… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
d532f890… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
610ecedc… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
fc848dab… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
d1c9febb… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
d7b07a65… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
610ecedc… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
610ecedc… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
81e1b278… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
81e1b278… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
83fd43bc… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
83fd43bc… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
8d4882c0… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
8d4882c0… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
b836af2b… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
b836af2b… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
b8be5cf9… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
b8be5cf9… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
be08857e… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
be08857e… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
c39b8ce4… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
c39b8ce4… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
d1c9febb… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
d1c9febb… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
d532f890… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
d532f890… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
d7108549… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
d7108549… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
d7b07a65… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
d7b07a65… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
fc848dab… |
altLabel |
— |
[{"@value":"1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68515-40-2","https://commonchemistry.cas.org/detail?cas_rn=68515-40-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; cas=68515-40-2; added Common Chemistry CAS names as altLabel: 1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters; object_uuid=fo-5371f372c891374a |
fc848dab… |
cas_match_labels |
— |
{"68515-40-2":"exactMatch"} |
group_key=1,2-benzenedicarboxylicacid,benzylc7-9-branchedandlinearalkylesters||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory']; cas_sources={'68515-40-2': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5371f372c891374a: {'68515-40-2': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-5371f372c891374a",
"prefLabel": [
{
"@value": "1-Octyl 2-(phenylmethyl) 1,2-benzenedicarboxylate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [
{
"@value": "1,2-benzenedicarboxylic Acid, Benzyl C7-9-branched And Linear Alkyl Esters",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
},
{
"@value": "1,2-Benzenedicarboxylic acid, benzyl C<sub>7-9</sub>-branched and linear alkyl esters",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C23H28O4"
],
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102047"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"WHHSHXMIKFVAEK-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102047"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2",
"CCCCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1"
],
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102047"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C23H28O4/c1-2-3-4-5-6-12-17-26-22(24)20-15-10-11-16-21(20)23(25)27-18-19-13-8-7-9-14-19/h7-11,13-16H,2-6,12,17-18H2,1H3"
],
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:102047"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
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