3-(4-tert-butylphenyl)propanal
6ec8142b-bed5-49fb-8170-6c762b159033
Identity
- Substance
- fo-fceb05855e420684 Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Ground → Unknown
- CAS
- 18127-01-0
- EC
- 242-016-2
Context
- Dimension
- Environmental
- Geography
- Unknown
- Media
- Ground
Alternative labels
6- 3-(p-tert-Butylphenyl)propanal
- 4-(1,1-Dimethylethyl)benzenepropanal
- p-tert-Butyldihydrocinnamaldehyde
- Benzenepropanal, 4-(1,1-dimethylethyl)-
- Bourgeonal
- Hydrocinnamaldehyde, p-tert-butyl-
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 6ec8142b-bed5-49fb-8170-6c762b159033 | 3-(4-tert-butylphenyl)propanal | 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 | 6ec8142b-bed5-49fb-8170-6c762b159033 | 3-(4-tert-butylphenyl)propanal | Emissions/Emissions to soil/Emissions to soil, unspecified | 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 | — | 435.98 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 435.98 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 435.98 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 435.98 | 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": "3-(p-tert-Butylphenyl)propanal",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:18127-01-0",
"https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4-(1,1-Dimethylethyl)benzenepropanal",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:18127-01-0",
"https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "p-tert-Butyldihydrocinnamaldehyde",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:18127-01-0",
"https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzenepropanal, 4-(1,1-dimethylethyl)-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:18127-01-0",
"https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bourgeonal",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:18127-01-0",
"https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hydrocinnamaldehyde, p-tert-butyl-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:18127-01-0",
"https://commonchemistry.cas.org/detail?cas_rn=18127-01-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C13H18O"
],
"attested_by": {
"C13H18O": [
"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:64832"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)c1ccc(CCC=O)cc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"FZJUFJKVIYFBSY-UHFFFAOYSA-N"
],
"attested_by": {
"FZJUFJKVIYFBSY-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:64832"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)c1ccc(CCC=O)cc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C)(C)c1ccc(CCC=O)cc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(4-tert-butylphenyl)propanal"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)c1ccc(CCC=O)cc1"
]
}
],
"attested_by": {
"CC(C)(C)c1ccc(CCC=O)cc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(4-tert-butylphenyl)propanal"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)c1ccc(CCC=O)cc1"
]
}
],
"attested_by": {
"InChI=1S/C13H18O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h6-10H,4-5H2,1-3H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3-(4-tert-butylphenyl)propanal"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-(4-tert-butylphenyl)propanal"
]
},
"attested_by": {
"3-(4-tert-butylphenyl)propanal": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
190.286
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)C1=CC=C(C=C1)CCC=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)c1ccc(CCC=O)cc1"
]
}
],
"attested_by": {
"190.286": [
"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": [
190.135765
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)C1=CC=C(C=C1)CCC=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)c1ccc(CCC=O)cc1"
]
}
],
"attested_by": {
"190.135765": [
"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=J260.882K",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64832;CAS:18127-01-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.038.182",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64832;CAS:18127-01-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=18127-01-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"18127-01-0"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID6044808",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64832;CAS:18127-01-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Bourgeonal",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64832;CAS:18127-01-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H3XVS6E70V",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64832;CAS:18127-01-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/64832",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64832;CAS:18127-01-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[18127-01-0]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3183621",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64832;CAS:18127-01-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q895217",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64832;CAS:18127-01-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[18127-01-0]"
}
}
],
"prefLabel": [
{
"@value": "3-(4-tert-butylphenyl)propanal",
"@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": "6ec8142b-bed5-49fb-8170-6c762b159033",
"identifier": "6ec8142b-bed5-49fb-8170-6c762b159033",
"source": "EF 3.1",
"cas_numbers": [
"18127-01-0"
],
"ec_numbers": [
"242-016-2"
],
"context": {
"dimension": "Environmental",
"media": "Ground",
"geography": "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": 435.98
},
{
"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": 435.98
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-grou-unkn",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-fceb05855e420684",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/6ec8142b-bed5-49fb-8170-6c762b159033",
"skos:prefLabel": "3-(4-tert-butylphenyl)propanal",
"context": "Emissions/Emissions to soil/Emissions to soil, unspecified",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/6ec8142b-bed5-49fb-8170-6c762b159033"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/6ec8142b-bed5-49fb-8170-6c762b159033"
},
"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": "bootstrap_labels",
"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": {
"18127-01-0": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "3-(4-tert-butylphenyl)propanal",
"synonyms": [
"organic",
"3-(4-tert-butylphenyl)propionaldehyde",
"bourgeonal",
"p-tert-butyldihydrocinnamaldehyde"
],
"context": [
"Emissions",
"Emissions to soil",
"Emissions to soil, unspecified"
],
"cas_numbers": [
"18127-01-0"
],
"ec_numbers": [
"242-016-2"
],
"unit": "kg"
}
}