2,2,4(or 2,4,4)-trimethyladipic Acid
8dca0f8c-c699-4017-a8c6-9db3c5d0e964
Identity
- Substance
- fo-ecc2edad0aa78e3f Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)
- CAS
- 53445-37-7
- EC
- 258-556-7
Context
- Dimension
- Environmental
- Media
- Air
- Population density
- Rural (<1000 people/square mile)
- Strata
- Medium stack, <150 meters
Alternative labels
2- 2,2,4(or 2,4,4)-Trimethylhexanedioic acid
- Hexanedioic acid, 2,2,4(or 2,4,4)-trimethyl-
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 8dca0f8c-c699-4017-a8c6-9db3c5d0e964 | 2,2,4(or 2,4,4)-trimethyladipic acid | 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 | 8dca0f8c-c699-4017-a8c6-9db3c5d0e964 | 2,2,4(or 2,4,4)-trimethyladipic acid | Emissions/Emissions to air/Emissions to non-urban air or from high stacks | exactMatch | — |
Characterisation factors
4- consensus-flow-list 2
- European Commission — JRC 2
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 | — | 36.934 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 36.934 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 36.934 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 36.934 | 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": "2,2,4(or 2,4,4)-Trimethylhexanedioic acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:53445-37-7",
"https://commonchemistry.cas.org/detail?cas_rn=53445-37-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hexanedioic acid, 2,2,4(or 2,4,4)-trimethyl-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:53445-37-7",
"https://commonchemistry.cas.org/detail?cas_rn=53445-37-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C9H16O4"
],
"attested_by": {
"C9H16O4": [
"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:103783"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"DWFUTNJGNBYHNN-UHFFFAOYSA-N"
],
"attested_by": {
"DWFUTNJGNBYHNN-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:103783"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
],
"attested_by": {
"CC(CC(=O)O)CC(C)(C)C(=O)O": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)"
],
"attested_by": {
"InChI=1S/C9H16O4/c1-6(4-7(10)11)5-9(2,3)8(12)13/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"2,2,4-trimethyladipic acid",
"2,2,4-trimethylhexanedioic acid"
],
"attested_by": {
"2,2,4-trimethyladipic acid": [
"enrich_references.pubchem_semantic"
],
"2,2,4-trimethylhexanedioic acid": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
188.223
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
]
}
],
"attested_by": {
"188.223": [
"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": [
188.104859
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)O)CC(C)(C)C(=O)O"
]
}
],
"attested_by": {
"188.104859": [
"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=J216.222I",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783;CAS:53445-37-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53445-37-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.020.654",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783;CAS:53445-37-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53445-37-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.053.216",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783;CAS:53445-37-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53445-37-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=3586-39-8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783;CAS:53445-37-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53445-37-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=53445-37-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"53445-37-7"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID60883992",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783;CAS:53445-37-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53445-37-7]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AK8Q66OEFL",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783;CAS:53445-37-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53445-37-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/103783",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783;CAS:53445-37-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[53445-37-7]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27273965",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:103783;CAS:53445-37-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[53445-37-7]"
}
}
],
"prefLabel": [
{
"@value": "2,2,4(or 2,4,4)-trimethyladipic Acid",
"@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": "8dca0f8c-c699-4017-a8c6-9db3c5d0e964",
"identifier": "8dca0f8c-c699-4017-a8c6-9db3c5d0e964",
"source": "EF 3.1",
"cas_numbers": [
"53445-37-7"
],
"ec_numbers": [
"258-556-7"
],
"context": {
"dimension": "Environmental",
"media": "Air",
"strata": "Medium stack, <150 meters",
"population_density": "Rural (<1000 people/square mile)"
},
"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": 36.934
},
{
"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": 36.934
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-mest15me-ru10pesq",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-ecc2edad0aa78e3f",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/8dca0f8c-c699-4017-a8c6-9db3c5d0e964",
"skos:prefLabel": "2,2,4(or 2,4,4)-trimethyladipic acid",
"context": "Emissions/Emissions to air/Emissions to non-urban air or from high stacks",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/8dca0f8c-c699-4017-a8c6-9db3c5d0e964"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/8dca0f8c-c699-4017-a8c6-9db3c5d0e964"
},
"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": {
"53445-37-7": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "2,2,4(or 2,4,4)-trimethyladipic acid",
"synonyms": [
"2,2,4-Trimethyladipic acid",
"2,2,4-Trimethylhexanedioic acid",
"AC1L2VH5",
"AC1Q5V9O",
"Hexanedioic acid, 2,2,4-trimethyl-"
],
"context": [
"Emissions",
"Emissions to air",
"Emissions to non-urban air or from high stacks"
],
"cas_numbers": [
"53445-37-7"
],
"ec_numbers": [
"258-556-7"
],
"unit": "kg"
}
}