3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl Heptanoate (non-preferred Name)
4afaeb2f-0649-495f-9e6b-0e45a4cf0062
Identity
- Substance
- fo-e1e032696d3ac0a8 Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Air → Unknown
- CAS
- 25811-35-2
- EC
- 247-279-7
Context
- Dimension
- Environmental
- Media
- Air
- Strata
- Unknown
Alternative labels
7- Heptanoic acid, 1,1′-[2,2-bis[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] ester
- Heptanoic acid, 2,2-bis[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl ester
- Heptanoic acid, neopentanetetrayl ester
- Pentaerythritol tetra-n-heptanoate
- Pentaerythritol tetraenanthate
- Pentaerythritol, tetraheptanoate
- Pentaerythrityl tetraheptanoate
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 4afaeb2f-0649-495f-9e6b-0e45a4cf0062 | 3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate (non-preferred name) | The consensus list is built from this one, so this row is the flow itself rather than something matched to it. |
Concept associations
1| Source list | Source flow | Name there | Compartment there | Match | Conversion |
|---|---|---|---|---|---|
| EF 3.1 | 4afaeb2f-0649-495f-9e6b-0e45a4cf0062 | 3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate (non-preferred name) | Emissions/Emissions to air/Emissions to air, unspecified | exactMatch | — |
Characterisation factors
8- consensus-flow-list 4
- European Commission — JRC 4
Every implementation that says anything about this flow. Published as is what this list did with the row: where more than one implementation states a number and they agree it publishes it as agreed; where only one speaks, as sole; where they disagree it publishes nothing and asks.
| Method | Implementation | Category | Place | Factor | Published as |
|---|---|---|---|---|---|
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater | — | 0.001745 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 0.001745 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 0.001745 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 0.001745 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer | — | 8.2139e-08 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer | — | 8.2139e-08 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer_organics | — | 8.2139e-08 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer_organics | — | 8.2139e-08 | sole |
History
The change log and the PROV-O trail (2 consensus changes)
These are the heaviest sections of this page and the least often read, so the page does not pay for them until you ask.
Full record
Flow JSON
{
"altLabel": [
{
"@value": "Heptanoic acid, 1,1′-[2,2-bis[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl] ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25811-35-2",
"https://commonchemistry.cas.org/detail?cas_rn=25811-35-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Heptanoic acid, 2,2-bis[[(1-oxoheptyl)oxy]methyl]-1,3-propanediyl ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25811-35-2",
"https://commonchemistry.cas.org/detail?cas_rn=25811-35-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Heptanoic acid, neopentanetetrayl ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25811-35-2",
"https://commonchemistry.cas.org/detail?cas_rn=25811-35-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pentaerythritol tetra-n-heptanoate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25811-35-2",
"https://commonchemistry.cas.org/detail?cas_rn=25811-35-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pentaerythritol tetraenanthate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25811-35-2",
"https://commonchemistry.cas.org/detail?cas_rn=25811-35-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pentaerythritol, tetraheptanoate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25811-35-2",
"https://commonchemistry.cas.org/detail?cas_rn=25811-35-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pentaerythrityl tetraheptanoate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25811-35-2",
"https://commonchemistry.cas.org/detail?cas_rn=25811-35-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C33H60O8"
],
"attested_by": {
"C33H60O8": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"NCGQPNAQUYGWMI-UHFFFAOYSA-N"
],
"attested_by": {
"NCGQPNAQUYGWMI-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Pentaerythritol tetra-n-heptanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
]
}
],
"attested_by": {
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C33H60O8/c1-5-9-13-17-21-29(34)38-25-33(26-39-30(35)22-18-14-10-6-2,27-40-31(36)23-19-15-11-7-3)28-41-32(37)24-20-16-12-8-4/h5-28H2,1-4H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Pentaerythritol tetra-n-heptanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
]
}
],
"attested_by": {
"InChI=1S/C33H60O8/c1-5-9-13-17-21-29(34)38-25-33(26-39-30(35)22-18-14-10-6-2,27-40-31(36)23-19-15-11-7-3)28-41-32(37)24-20-16-12-8-4/h5-28H2,1-4H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Pentaerythritol tetra-n-heptanoate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Pentaerythritol tetra-n-heptanoate"
]
},
"attested_by": {
"Pentaerythritol tetra-n-heptanoate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
584.835
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
]
}
],
"attested_by": {
"584.835": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"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": [
584.428819
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC"
]
}
],
"attested_by": {
"584.428819": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J106.231J",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642;CAS:25811-35-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25811-35-2]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.042.967",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642;CAS:25811-35-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25811-35-2]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=25811-35-2",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642;CAS:25811-35-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25811-35-2]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID50180467",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642;CAS:25811-35-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25811-35-2]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/750HPD2T6W",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642;CAS:25811-35-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25811-35-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/117642",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642;CAS:25811-35-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[25811-35-2]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27266319",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117642;CAS:25811-35-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25811-35-2]"
}
}
],
"prefLabel": [
{
"@value": "3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl Heptanoate (non-preferred Name)",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"http://www.w3.org/2004/02/skos/core#definition": [],
"uuid": "4afaeb2f-0649-495f-9e6b-0e45a4cf0062",
"identifier": "4afaeb2f-0649-495f-9e6b-0e45a4cf0062",
"source": "EF 3.1",
"cas_numbers": [
"25811-35-2"
],
"ec_numbers": [
"247-279-7"
],
"context": {
"dimension": "Environmental",
"media": "Air",
"strata": "Unknown"
},
"synonyms": [],
"lcia_methods": [
{
"method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
"name": "Ecotoxicity, freshwater",
"methodology": "Environmental Footprint",
"impact_category": "Aquatic eco-toxicity",
"impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
"characterization_factor": 0.0017451
},
{
"method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
"name": "Human toxicity, non-cancer",
"methodology": "Environmental Footprint",
"impact_category": "Non-cancer human health effects",
"impact_indicator": "Comparative Toxic Unit for human (CTUh)",
"characterization_factor": 8.2139e-8
},
{
"method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
"name": "Human toxicity, non-cancer_organics",
"methodology": "Environmental Footprint",
"impact_category": "Non-cancer human health effects",
"impact_indicator": "Comparative Toxic Unit for human (CTUh)",
"characterization_factor": 8.2139e-8
},
{
"method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
"name": "Ecotoxicity, freshwater_organics",
"methodology": "Environmental Footprint",
"impact_category": "Aquatic eco-toxicity",
"impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
"characterization_factor": 0.0017451
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-unkn",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-e1e032696d3ac0a8",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/4afaeb2f-0649-495f-9e6b-0e45a4cf0062",
"skos:prefLabel": "3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate (non-preferred name)",
"context": "Emissions/Emissions to air/Emissions to air, unspecified",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/4afaeb2f-0649-495f-9e6b-0e45a4cf0062"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/4afaeb2f-0649-495f-9e6b-0e45a4cf0062"
},
"provenance": {
"prov:wasGeneratedBy": "build_concept_associations",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
]
}
}
],
"_sources": {
"prefLabel": "normalize_name_case",
"name": "bootstrap_labels",
"synonyms": "bootstrap_labels",
"context": "default_context_mapping",
"context_iri": "default_context_mapping",
"unit_iri": "unit_normalization",
"properties": "normalise_property_values",
"skos_definition": "enrich_references",
"references": "enrich_references",
"altLabel": "dedupe_altlabels",
"cas_match_labels": "consensus_match",
"concept_associations": "carry_associations_onto_flows",
"types": "link_flows_to_their_substance"
},
"cas_match_labels": {
"25811-35-2": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "3-(heptanoyloxy)-2,2-bis[(heptanoyloxy)methyl]propyl heptanoate (non-preferred name)",
"synonyms": [
"organic",
"2,2-bis[[(1-oxoheptyl)oxy]methyl]propane-1,3-diylbisheptanoate"
],
"context": [
"Emissions",
"Emissions to air",
"Emissions to air, unspecified"
],
"cas_numbers": [
"25811-35-2"
],
"ec_numbers": [
"247-279-7"
],
"unit": "kg"
}
}