← Back to consensus flow objects
Heptanoic Acid, Ester With 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Pentanoate
| Flow Object ID | fo-773fb80cdc0d837f | ||||||
|---|---|---|---|---|---|---|---|
| Type | Consensus | ||||||
| prefLabel |
|
||||||
| Alt Labels |
|
||||||
| CAS Numbers |
67762-64-5
|
||||||
| EC Numbers |
267-029-0
|
||||||
| Changes Applied | 26 |
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 001b0eb1-deed-490a-9bb2-f29e7d58b5ab |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
BHWBBAYOMXQXQH-UHFFFAOYSA-N, CIPBJDPIFXKOLJ-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C7H14O2.C6H14O3.C5H10O2/c1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9;1-2-3-4-5(6)7/h2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3;2-4H2,1H3,(H,6,7)
|
| IUPAC name |
Trimethylolpropane heptanoate valerate
|
| Molecular formula |
C18H34O5, C18H38O7
|
| Molecular mass |
330.465, 366.495
|
| Monoisotopic mass |
330.240624, 366.261754
|
| SMILES |
CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O
|
References
- https://chem.echa.europa.eu/100.060.917
- https://commonchemistry.cas.org/detail?cas_rn=67762-64-5
- https://pubchem.ncbi.nlm.nih.gov/compound/106781
- https://www.wikidata.org/wiki/Q126609803
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
80225d6f… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
91d0da40… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
b080d168… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
6dd9aa52… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
0894600f… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
3fccf08c… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
045dbb53… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
08d31edc… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
d7312e7b… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
64ac5d87… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
38e0686c… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
001b0eb1… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
001b0eb1… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
045dbb53… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
045dbb53… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
0894600f… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
0894600f… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
08d31edc… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
08d31edc… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
38e0686c… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
38e0686c… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
3fccf08c… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
3fccf08c… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
64ac5d87… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
64ac5d87… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
6dd9aa52… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
6dd9aa52… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
80225d6f… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
80225d6f… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
91d0da40… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
91d0da40… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
b080d168… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
b080d168… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
d7312e7b… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
d7312e7b… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
f5116d9c… |
altLabel |
— |
[{"@value":"Trimethylolpropane heptanoate valerate","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:67762-64-5","https://commonchemistry.cas.org/detail?cas_rn=67762-64-5"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=67762-64-5; added Common Chemistry CAS names as altLabel: Trimethylolpropane heptanoate valerate; object_uuid=fo-773fb80cdc0d837f |
f5116d9c… |
cas_match_labels |
— |
{"67762-64-5":"exactMatch"} |
group_key=heptanoicacid,esterwith2-ethyl-2-(hydroxymethyl)-1,3-propanediolpentanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'67762-64-5': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-773fb80cdc0d837f: {'67762-64-5': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-773fb80cdc0d837f",
"prefLabel": [
{
"@value": "Heptanoic Acid, Ester With 2-ethyl-2-(hydroxymethyl)-1,3-propanediol Pentanoate",
"@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": "Trimethylolpropane heptanoate valerate",
"@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": [
"C18H34O5",
"C18H38O7"
],
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:106781"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"BHWBBAYOMXQXQH-UHFFFAOYSA-N",
"CIPBJDPIFXKOLJ-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:106781"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Trimethylolpropane heptanoate valerate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C7H14O2.C6H14O3.C5H10O2/c1-2-3-4-5-6-7(8)9;1-2-6(3-7,4-8)5-9;1-2-3-4-5(6)7/h2-6H2,1H3,(H,8,9);7-9H,2-5H2,1H3;2-4H2,1H3,(H,6,7)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Trimethylolpropane heptanoate valerate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Trimethylolpropane heptanoate valerate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Trimethylolpropane heptanoate valerate"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
"330.465",
"366.495"
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)CO.CCCCC(=O)O.CCCCCCC(=O)O"
]
}
],
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
"330.240624",
"366.261754"
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(CC)(CO)COC(=O)CCCC"
]
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