3,5,5-trimethylhexanoyl Chloride
0f32897d-4c93-446b-975d-e5ec33cc864d
Identity
- Substance
- fo-a7b015a47e338b60 Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Air → Long-term
- CAS
- 36727-29-4
- EC
- 253-168-4
Context
- Dimension
- Environmental
- Media
- Air
- Strata
- Long-term
Alternative labels
4- 2,4,4-Trimethylhexanoyl chloride
- 3,5,5-Trimethylhexanoic acid chloride
- Hexanoyl chloride, 3,5,5-trimethyl-
- Isononanoic acid chloride
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 0f32897d-4c93-446b-975d-e5ec33cc864d | 3,5,5-trimethylhexanoyl chloride | 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 | 0f32897d-4c93-446b-975d-e5ec33cc864d | 3,5,5-trimethylhexanoyl chloride | Emissions/Emissions to air/Emissions to air, unspecified (long-term) | exactMatch | — |
Characterisation factors
4- consensus-flow-list 2 (0 non-zero)
- European Commission — JRC 2 (0 non-zero)
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 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 0 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 0 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 0 | 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": "2,4,4-Trimethylhexanoyl chloride",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:36727-29-4",
"https://commonchemistry.cas.org/detail?cas_rn=36727-29-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3,5,5-Trimethylhexanoic acid chloride",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:36727-29-4",
"https://commonchemistry.cas.org/detail?cas_rn=36727-29-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hexanoyl chloride, 3,5,5-trimethyl-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:36727-29-4",
"https://commonchemistry.cas.org/detail?cas_rn=36727-29-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isononanoic acid chloride",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:36727-29-4",
"https://commonchemistry.cas.org/detail?cas_rn=36727-29-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C9H17ClO"
],
"attested_by": {
"C9H17ClO": [
"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:161929"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)Cl)CC(C)(C)C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"GEKPNPPFAYJZRD-UHFFFAOYSA-N"
],
"attested_by": {
"GEKPNPPFAYJZRD-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:161929"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)Cl)CC(C)(C)C"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(CC(=O)Cl)CC(C)(C)C"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5,5-trimethylhexanoyl Chloride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)Cl)CC(C)(C)C"
]
}
],
"attested_by": {
"CC(CC(=O)Cl)CC(C)(C)C": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5,5-trimethylhexanoyl Chloride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)Cl)CC(C)(C)C"
]
}
],
"attested_by": {
"InChI=1S/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3,5,5-trimethylhexanoyl Chloride"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5,5-trimethylhexanoyl Chloride"
]
},
"attested_by": {
"3,5,5-trimethylhexanoyl Chloride": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
176.687
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)Cl)CC(C)(C)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)Cl)CC(C)(C)C"
]
}
],
"attested_by": {
"176.687": [
"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": [
176.096793
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)Cl)CC(C)(C)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CC(=O)Cl)CC(C)(C)C"
]
}
],
"attested_by": {
"176.096793": [
"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=J208.996C",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:161929;CAS:36727-29-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36727-29-4]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.048.319",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:161929;CAS:36727-29-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36727-29-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=36727-29-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"36727-29-4"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID0049284",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:161929;CAS:36727-29-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36727-29-4]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Z2J193VP5M",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:161929;CAS:36727-29-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36727-29-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/161929",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:161929;CAS:36727-29-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[36727-29-4]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188000",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:161929;CAS:36727-29-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36727-29-4]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27294911",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:161929;CAS:36727-29-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[36727-29-4]"
}
}
],
"prefLabel": [
{
"@value": "3,5,5-trimethylhexanoyl Chloride",
"@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": "0f32897d-4c93-446b-975d-e5ec33cc864d",
"identifier": "0f32897d-4c93-446b-975d-e5ec33cc864d",
"source": "EF 3.1",
"cas_numbers": [
"36727-29-4"
],
"ec_numbers": [
"253-168-4"
],
"context": {
"dimension": "Environmental",
"media": "Air",
"strata": "Long-term"
},
"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": 0.0
},
{
"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": 0.0
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-lote",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-a7b015a47e338b60",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/0f32897d-4c93-446b-975d-e5ec33cc864d",
"skos:prefLabel": "3,5,5-trimethylhexanoyl chloride",
"context": "Emissions/Emissions to air/Emissions to air, unspecified (long-term)",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/0f32897d-4c93-446b-975d-e5ec33cc864d"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/0f32897d-4c93-446b-975d-e5ec33cc864d"
},
"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": "consensus_match",
"cas_match_labels": "consensus_match",
"concept_associations": "carry_associations_onto_flows",
"types": "link_flows_to_their_substance"
},
"cas_match_labels": {
"36727-29-4": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "3,5,5-trimethylhexanoyl chloride",
"synonyms": [
"organic",
"3,5,5-trimethylhexanoylchloride",
"isononanoylchloride"
],
"context": [
"Emissions",
"Emissions to air",
"Emissions to air, unspecified (long-term)"
],
"cas_numbers": [
"36727-29-4"
],
"ec_numbers": [
"253-168-4"
],
"unit": "kg"
}
}