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Octene, Reaction Product Of Butene
| Flow Object ID | fo-74359330551a1ab1 | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Type | Consensus | |||||||||
| prefLabel |
|
|||||||||
| Alt Labels |
|
|||||||||
| CAS Numbers | 11071-47-9 | |||||||||
| EC Numbers | 234-294-9 | |||||||||
| Changes Applied | 26 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
DFVOXRAAHOJJBN-UHFFFAOYSA-N, FXNDIJDIPNCZQJ-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3, InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3
|
| IUPAC name |
2,4,4-trimethyl-1-pentene, 2,4,4-trimethylpent-1-ene, 6-methyl-1-heptene, 6-methylhept-1-ene
|
| Molecular formula |
C8H16
|
| SMILES |
CC(=C)CC(C)(C)C, CC(C)CCCC=C
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J44.098A
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J99.892C
- https://chem.echa.europa.eu/100.003.171
- https://chem.echa.europa.eu/100.031.165
- https://chem.echa.europa.eu/100.042.431
- https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0594
- https://commonchemistry.cas.org/detail?cas_rn=11071-47-9
- https://commonchemistry.cas.org/detail?cas_rn=25167-70-8
- https://comptox.epa.gov/dashboard/DTXSID30891923
- https://comptox.epa.gov/dashboard/DTXSID4026765
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=73942
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8701
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N69L73ADVF
- https://hmdb.ca/metabolites/HMDB0094705
- https://pubchem.ncbi.nlm.nih.gov/compound/21122
- https://pubchem.ncbi.nlm.nih.gov/compound/7868
- https://pubchem.ncbi.nlm.nih.gov/erg/#1216
- https://pubchem.ncbi.nlm.nih.gov/erg/#2050
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186786
- https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130663
- https://www.wikidata.org/wiki/Q3030100
- https://www.wikidata.org/wiki/Q81981916
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
0458b5fe… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
2df95016… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
7b8e7362… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
e4df2af5… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
27e77ba9… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
6416570f… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
2e42fa0d… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
db449135… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
251c9206… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
ebf757b4… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
162f10ac… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
0458b5fe… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
0458b5fe… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
162f10ac… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
162f10ac… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
251c9206… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
251c9206… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
27e77ba9… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
27e77ba9… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
2df95016… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
2df95016… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
2e42fa0d… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
2e42fa0d… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
6416570f… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
6416570f… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
76aadb7a… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
76aadb7a… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
7b8e7362… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
7b8e7362… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
db449135… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
db449135… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
de1d25f2… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
de1d25f2… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
e4df2af5… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
e4df2af5… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
ebf757b4… |
altLabel |
— |
[{"@value":"Di-<em>n</em>-butene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Isooctene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:11071-47-9","https://commonchemistry.cas.org/detail?cas_rn=11071-47-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; cas=11071-47-9; added Common Chemistry CAS names as altLabel: Di-<em>n</em>-butene, Isooctene; object_uuid=fo-74359330551a1ab1 |
ebf757b4… |
cas_match_labels |
— |
{"11071-47-9":"exactMatch"} |
group_key=octene,reactionproductofbutene||dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=['ec_inventory']; cas_sources={'11071-47-9': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-74359330551a1ab1: {'11071-47-9': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-74359330551a1ab1",
"prefLabel": [
{
"@value": "Octene, Reaction Product Of Butene",
"@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": "Di-<em>n</em>-butene",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
},
{
"@value": "Isooctene",
"@language": "en",
"@lang": "en",
"provenance": {
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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": [
"C8H16"
],
"rdfs:label": "Molecular formula",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7868",
"CID:21122"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"DFVOXRAAHOJJBN-UHFFFAOYSA-N",
"FXNDIJDIPNCZQJ-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CC(=C)CC(C)(C)C",
"CC(C)CCCC=C"
],
"rdfs:label": "SMILES",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:7868",
"CID:21122"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h4,8H,1,5-7H2,2-3H3",
"InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3"
],
"rdfs:label": "InChI",
"provenance": {
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