2,2-dimethylpropane-1,3-diyl Dioctanoate
b7ad5976-f384-49b9-bec1-f9fcf9e1d24a
Identity
- Substance
- fo-d5c50327dd2b1ebe Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Water → Long-term
- CAS
- 31335-74-7
- EC
- 250-575-9
Context
- Dimension
- Environmental
- Media
- Water
- Water body
- Long-term
Alternative labels
7- 2,2-Dimethyl-1,3-propanediyl dioctanoate
- Neopentyl glycol dicaprylate
- Neopentyl glycol dioctoate
- Neopentylglycol dioctanoate
- Octanoic acid, 1,1′-(2,2-dimethyl-1,3-propanediyl) ester
- Octanoic acid, 2,2-dimethyl-1,3-propanediyl ester
- Octanoic acid, 2,2-dimethyltrimethylene ester
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | b7ad5976-f384-49b9-bec1-f9fcf9e1d24a | 2,2-dimethylpropane-1,3-diyl dioctanoate | 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 | b7ad5976-f384-49b9-bec1-f9fcf9e1d24a | 2,2-dimethylpropane-1,3-diyl dioctanoate | Emissions/Emissions to water/Emissions to water, unspecified (long-term) | exactMatch | — |
Characterisation factors
8- consensus-flow-list 4 (0 non-zero)
- European Commission — JRC 4 (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 |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer | — | 0 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer | — | 0 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer_organics | — | 0 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer_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": "2,2-Dimethyl-1,3-propanediyl dioctanoate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:31335-74-7",
"https://commonchemistry.cas.org/detail?cas_rn=31335-74-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Neopentyl glycol dicaprylate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:31335-74-7",
"https://commonchemistry.cas.org/detail?cas_rn=31335-74-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Neopentyl glycol dioctoate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:31335-74-7",
"https://commonchemistry.cas.org/detail?cas_rn=31335-74-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Neopentylglycol dioctanoate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:31335-74-7",
"https://commonchemistry.cas.org/detail?cas_rn=31335-74-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Octanoic acid, 1,1′-(2,2-dimethyl-1,3-propanediyl) ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:31335-74-7",
"https://commonchemistry.cas.org/detail?cas_rn=31335-74-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Octanoic acid, 2,2-dimethyl-1,3-propanediyl ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:31335-74-7",
"https://commonchemistry.cas.org/detail?cas_rn=31335-74-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Octanoic acid, 2,2-dimethyltrimethylene ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:31335-74-7",
"https://commonchemistry.cas.org/detail?cas_rn=31335-74-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C21H40O4"
],
"attested_by": {
"C21H40O4": [
"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:160200"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"WFXHUBZUIFLWCV-UHFFFAOYSA-N"
],
"attested_by": {
"WFXHUBZUIFLWCV-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:160200"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-dimethylpropane-1,3-diyl Dioctanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
]
}
],
"attested_by": {
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C21H40O4/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2/h5-18H2,1-4H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-dimethylpropane-1,3-diyl Dioctanoate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
]
}
],
"attested_by": {
"InChI=1S/C21H40O4/c1-5-7-9-11-13-15-19(22)24-17-21(3,4)18-25-20(23)16-14-12-10-8-6-2/h5-18H2,1-4H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2,2-dimethylpropane-1,3-diyl Dioctanoate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-dimethylpropane-1,3-diyl Dioctanoate"
]
},
"attested_by": {
"2,2-dimethylpropane-1,3-diyl Dioctanoate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
356.547
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
]
}
],
"attested_by": {
"356.547": [
"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": [
356.29266
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC"
]
}
],
"attested_by": {
"356.29266": [
"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=J278.094A",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160200;CAS:31335-74-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[31335-74-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.045.963",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160200;CAS:31335-74-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[31335-74-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=31335-74-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160200;CAS:31335-74-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[31335-74-7]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID80865593",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160200;CAS:31335-74-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[31335-74-7]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J888K71638",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160200;CAS:31335-74-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[31335-74-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/160200",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160200;CAS:31335-74-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[31335-74-7]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27281339",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160200;CAS:31335-74-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[31335-74-7]"
}
}
],
"prefLabel": [
{
"@value": "2,2-dimethylpropane-1,3-diyl Dioctanoate",
"@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": "b7ad5976-f384-49b9-bec1-f9fcf9e1d24a",
"identifier": "b7ad5976-f384-49b9-bec1-f9fcf9e1d24a",
"source": "EF 3.1",
"cas_numbers": [
"31335-74-7"
],
"ec_numbers": [
"250-575-9"
],
"context": {
"dimension": "Environmental",
"media": "Water",
"water_body": "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": "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": 0.0
},
{
"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": 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-wate-lote",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-d5c50327dd2b1ebe",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/b7ad5976-f384-49b9-bec1-f9fcf9e1d24a",
"skos:prefLabel": "2,2-dimethylpropane-1,3-diyl dioctanoate",
"context": "Emissions/Emissions to water/Emissions to water, unspecified (long-term)",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/b7ad5976-f384-49b9-bec1-f9fcf9e1d24a"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/b7ad5976-f384-49b9-bec1-f9fcf9e1d24a"
},
"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": {
"31335-74-7": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "2,2-dimethylpropane-1,3-diyl dioctanoate",
"synonyms": [
"organic",
"2,2-dimethyl-1,3-propanediyldioctanoate"
],
"context": [
"Emissions",
"Emissions to water",
"Emissions to water, unspecified (long-term)"
],
"cas_numbers": [
"31335-74-7"
],
"ec_numbers": [
"250-575-9"
],
"unit": "kg"
}
}