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Heptanoic Acid, Ester With 2,2-dimethyl-1,3-propanediol
| Flow Object ID | fo-12f7faa94458a409 | ||||||
|---|---|---|---|---|---|---|---|
| Type | Consensus | ||||||
| prefLabel |
|
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| Alt Labels |
|
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| CAS Numbers | 68855-18-5 | ||||||
| EC Numbers | 272-469-1 | ||||||
| Changes Applied | 26 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
NRTKYSGFUISGRQ-UHFFFAOYSA-N, OPTYCEAUVSDMAT-UHFFFAOYSA-N, SKSQMTDHWXDWFS-UHFFFAOYSA-N, VRYUGRNJSPQWJC-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C12H24O3/c1-4-5-6-7-8-11(14)15-10-12(2,3)9-13/h13H,4-10H2,1-3H3, InChI=1S/C19H14N2O2/c1-22-17-8-4-7-15(12-17)18-20-21-19(23-18)16-10-9-13-5-2-3-6-14(13)11-16/h2-12H,1H3, InChI=1S/C19H36O4/c1-5-7-9-11-13-17(20)22-15-19(3,4)16-23-18(21)14-12-10-8-6-2/h5-16H2,1-4H3, InChI=1S/C7H14O2.C5H12O2/c1-2-3-4-5-6-7(8)9;1-5(2,3-6)4-7/h2-6H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3
|
| IUPAC name |
(2,2-dimethyl-3-oxidanyl-propyl) heptanoate, (3-heptanoyloxy-2,2-dimethyl-propyl) heptanoate, (3-heptanoyloxy-2,2-dimethylpropyl) heptanoate, (3-hydroxy-2,2-dimethyl-propyl) heptanoate, (3-hydroxy-2,2-dimethylpropyl) heptanoate, 2,2-dimethylpropane-1,3-diol;enanthic acid, 2,2-dimethylpropane-1,3-diol;heptanoic acid, 2-(3-methoxyphenyl)-5-(2-naphthalenyl)-1,3,4-oxadiazole, 2-(3-methoxyphenyl)-5-(2-naphthyl)-1,3,4-oxadiazole, 2-(3-methoxyphenyl)-5-naphthalen-2-yl-1,3,4-oxadiazole, enanthic acid (3-enanthyloxy-2,2-dimethyl-propyl) ester, enanthic acid (3-hydroxy-2,2-dimethyl-propyl) ester, heptanoic acid (3-hydroxy-2,2-dimethylpropyl) ester, heptanoic acid [2,2-dimethyl-3-(1-oxoheptoxy)propyl] ester
|
| Molecular formula |
C12H24O3, C12H26O4, C19H14N2O2, C19H36O4
|
| SMILES |
CCCCCCC(=O)O.CC(C)(CO)CO, CCCCCCC(=O)OCC(C)(C)CO, CCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC, COC1=CC=CC(=C1)C2=NN=C(O2)C3=CC4=CC=CC=C4C=C3
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J250.598C
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J288.979J
- https://chem.echa.europa.eu/100.044.246
- https://chem.echa.europa.eu/100.062.065
- https://chem.echa.europa.eu/100.065.862
- https://commonchemistry.cas.org/detail?cas_rn=27841-04-9
- https://commonchemistry.cas.org/detail?cas_rn=68047-40-5
- https://commonchemistry.cas.org/detail?cas_rn=68855-18-5
- https://comptox.epa.gov/dashboard/DTXSID10865400
- https://comptox.epa.gov/dashboard/DTXSID60218225
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=90380
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5LKW3C543X
- https://pubchem.ncbi.nlm.nih.gov/compound/111656
- https://pubchem.ncbi.nlm.nih.gov/compound/119728
- https://pubchem.ncbi.nlm.nih.gov/compound/18348217
- https://pubchem.ncbi.nlm.nih.gov/compound/96846
- https://rxnav.nlm.nih.gov/id/rxnorm/1306188
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1709026
- https://www.wikidata.org/wiki/Q126681769
- https://www.wikidata.org/wiki/Q15495353
- https://www.wikidata.org/wiki/Q83095025
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
b080246e… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
1e470330… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
81fcfa8b… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
44bf4f29… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
bd16f542… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
f42715f3… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
1c43a1df… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
5ee7ffdf… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
2232b6d3… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
23f1523f… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
42ca8924… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
1c43a1df… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
1c43a1df… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
1e470330… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
1e470330… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
2232b6d3… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
2232b6d3… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
23f1523f… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
23f1523f… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
42ca8924… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
42ca8924… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
44bf4f29… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
44bf4f29… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
5ee7ffdf… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
5ee7ffdf… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
81fcfa8b… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
81fcfa8b… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
b080246e… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
b080246e… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
bd16f542… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
bd16f542… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
d2a6a36c… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
d2a6a36c… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
f42715f3… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
f42715f3… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
f4d2c948… |
altLabel |
— |
[{"@value":"Truprotect Sun","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68855-18-5","https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; cas=68855-18-5; added Common Chemistry CAS names as altLabel: Truprotect Sun; object_uuid=fo-12f7faa94458a409 |
f4d2c948… |
cas_match_labels |
— |
{"68855-18-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2,2-dimethyl-1,3-propanediol||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['ec_inventory', 'pubchem']; cas_sources={'68855-18-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-12f7faa94458a409: {'68855-18-5': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-12f7faa94458a409",
"prefLabel": [
{
"@value": "Heptanoic Acid, Ester With 2,2-dimethyl-1,3-propanediol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
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"prov:hadPrimarySource": [
"EF 3.1"
],
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}
}
],
"altLabel": [
{
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"@language": "en",
"@lang": "en",
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"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": [
"C12H24O3",
"C12H26O4",
"C19H14N2O2",
"C19H36O4"
],
"rdfs:label": "Molecular formula",
"provenance": {
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"prov:hadPrimarySource": [
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"CID:18348217"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"NRTKYSGFUISGRQ-UHFFFAOYSA-N",
"OPTYCEAUVSDMAT-UHFFFAOYSA-N",
"SKSQMTDHWXDWFS-UHFFFAOYSA-N",
"VRYUGRNJSPQWJC-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
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}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCCCCC(=O)O.CC(C)(CO)CO",
"CCCCCCC(=O)OCC(C)(C)CO",
"CCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC",
"COC1=CC=CC(=C1)C2=NN=C(O2)C3=CC4=CC=CC=C4C=C3"
],
"rdfs:label": "SMILES",
"provenance": {
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"prov:hadPrimarySource": [
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"CID:18348217"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C12H24O3/c1-4-5-6-7-8-11(14)15-10-12(2,3)9-13/h13H,4-10H2,1-3H3",
"InChI=1S/C19H14N2O2/c1-22-17-8-4-7-15(12-17)18-20-21-19(23-18)16-10-9-13-5-2-3-6-14(13)11-16/h2-12H,1H3",
"InChI=1S/C19H36O4/c1-5-7-9-11-13-17(20)22-15-19(3,4)16-23-18(21)14-12-10-8-6-2/h5-16H2,1-4H3",
"InChI=1S/C7H14O2.C5H12O2/c1-2-3-4-5-6-7(8)9;1-5(2,3-6)4-7/h2-6H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3"
],
"rdfs:label": "InChI",
"provenance": {
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