2,2-bis(hydroxymethyl)butanoic Acid
1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3
Identity
- Substance
- fo-8ca3d44942c1fd1d NeutralMolecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Water → Ocean
- CAS
- 10097-02-6
- EC
- 424-090-1
Context
- Dimension
- Environmental
- Media
- Water
- Water body
- Ocean
Alternative labels
12- 2,2-Bis(hydroxymethyl)butyric acid
- 2,2-Bis(methylol)butanoic acid
- 2,2-Dimethylolbutanoic acid
- 2,2-Dimethylolbutyric acid
- Bis(hydroxymethyl)butanoic acid
- Butanoic acid, 2,2-bis(hydroxymethyl)-
- Butyric acid, 2,2-bis(hydroxymethyl)-
- DMBA
- Dimethylolbutanoic acid
- Dimethylolbutyric acid
- Nikkamer BA
- α,α-Dimethylolbutanoic acid
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3 | 2,2-bis(hydroxymethyl)butanoic 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 | 1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3 | 2,2-bis(hydroxymethyl)butanoic acid | Emissions/Emissions to water/Emissions to sea water | exactMatch | — |
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-Bis(hydroxymethyl)butyric acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,2-Bis(methylol)butanoic acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,2-Dimethylolbutanoic acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,2-Dimethylolbutyric acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(hydroxymethyl)butanoic acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Butanoic acid, 2,2-bis(hydroxymethyl)-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Butyric acid, 2,2-bis(hydroxymethyl)-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "DMBA",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dimethylolbutanoic acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dimethylolbutyric acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Nikkamer BA",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "α,α-Dimethylolbutanoic acid",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:10097-02-6",
"https://commonchemistry.cas.org/detail?cas_rn=10097-02-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H12O4"
],
"attested_by": {
"C6H12O4": [
"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:3301396"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"JVYDLYGCSIHCMR-UHFFFAOYSA-N"
],
"attested_by": {
"JVYDLYGCSIHCMR-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:3301396"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCC(CO)(CO)C(=O)O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-bis(hydroxymethyl)butanoic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)C(=O)O"
]
}
],
"attested_by": {
"CCC(CO)(CO)C(=O)O": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-bis(hydroxymethyl)butanoic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)C(=O)O"
]
}
],
"attested_by": {
"InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)": [
"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-bis(hydroxymethyl)butanoic Acid"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,2-bis(hydroxymethyl)butanoic Acid"
]
},
"attested_by": {
"2,2-bis(hydroxymethyl)butanoic Acid": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
148.158
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)C(=O)O"
]
}
],
"attested_by": {
"148.158": [
"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": [
148.073559
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(CO)(CO)C(=O)O"
]
}
],
"attested_by": {
"148.073559": [
"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=J1.110.279D",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3301396;CAS:10097-02-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10097-02-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.102.262",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3301396;CAS:10097-02-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10097-02-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.129.385",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3301396;CAS:10097-02-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10097-02-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=10097-02-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3301396;CAS:10097-02-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10097-02-6]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID8064939",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3301396;CAS:10097-02-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10097-02-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/42UJ0Z625V",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3301396;CAS:10097-02-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10097-02-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3301396",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3301396;CAS:10097-02-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[10097-02-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27258575",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:3301396;CAS:10097-02-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[10097-02-6]"
}
}
],
"prefLabel": [
{
"@value": "2,2-bis(hydroxymethyl)butanoic 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": "1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3",
"identifier": "1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3",
"source": "EF 3.1",
"cas_numbers": [
"10097-02-6"
],
"ec_numbers": [
"424-090-1"
],
"context": {
"dimension": "Environmental",
"media": "Water",
"water_body": "Ocean"
},
"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": 5.1504e-9
},
{
"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": 5.1504e-9
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-wate-ocea",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-8ca3d44942c1fd1d",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3",
"skos:prefLabel": "2,2-bis(hydroxymethyl)butanoic acid",
"context": "Emissions/Emissions to water/Emissions to sea water",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/1bca9233-8f2b-4cf7-bfcd-96b3b562e0f3"
},
"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": "strip_catalogue_altlabels",
"cas_match_labels": "consensus_match",
"concept_associations": "carry_associations_onto_flows",
"types": "link_flows_to_their_substance"
},
"cas_match_labels": {
"10097-02-6": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "2,2-bis(hydroxymethyl)butanoic acid",
"synonyms": [
"organic",
"2,2-bis(hydroxymethyl)butanoicacid"
],
"context": [
"Emissions",
"Emissions to water",
"Emissions to sea water"
],
"cas_numbers": [
"10097-02-6"
],
"ec_numbers": [
"424-090-1"
],
"unit": "kg"
}
}