But-3-yn-2-one
fo-91b06b8baf7b4348
Identity
- Type
- Neutral molecule
- CAS
- 1423-60-5
- EC
- 215-834-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
7- 1-butyn-3-one
- 3-Butyn-2-one
- acetylacetylene
- acetylethyne
- CH3COC#CH
- ethynyl methyl ketone
- methyl ethynyl ketone
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | XRGPFNGLRSIPSA-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3 |
| IUPAC name chemrof:IUPAC_name | But-3-yn-2-one |
| Molecular formula chemrof:molecular_formula | C4H4O |
| Molecular mass chemrof:molecular_mass | 68.075 |
| Monoisotopic mass chemrof:monoisotopic_mass | 68.02621, 68.026215 |
| SMILES string chemrof:smiles_string | C#CC(C)=O |
Known URLs
11Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| beilstein | beilstein:605353 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=1423-60-5 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48060 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.014.395 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3074521 | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:49292 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ST682FTU47 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J55.495B | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56889 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/15018 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27120922 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 5f7f0557-e8a0-4dff-8548-9bc447a91855 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 94d30c99-29a8-4e43-ad89-1fe3c1ef1a73 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 8e3f9f6c-ced2-45fb-a7d0-d60f567d62a3 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 39bc9ae8-908d-4d95-8a16-4b1338b0bcdb | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 88acf542-7575-4e30-9135-c96bbf9b870b | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| bab0d0e9-1604-46f0-bc1c-69d0ea06da74 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 33c5ae36-7513-4cd7-b833-5587b89411a7 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 3407c3c9-a255-4d2c-b5fc-11b9c63298c2 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| cb77a543-728f-474e-b470-ff1fd7bf199b | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 819f40e4-7839-4832-bb8a-282b25851cf7 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1d8604bf-b894-40f6-9cb8-7597fc867671 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| c4d9b06f-aa63-44d9-ae57-bf91ba47658f | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| a6b36a2f-082a-4593-9f02-b68d99240d09 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-91b06b8baf7b4348",
"prefLabel": [
{
"@value": "But-3-yn-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "1-butyn-3-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "3-Butyn-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:1423-60-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=1423-60-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "acetylacetylene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "acetylethyne",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "CH3COC#CH",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "ethynyl methyl ketone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "methyl ethynyl ketone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C4H4O"
],
"attested_by": {
"C4H4O": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C#CC(C)=O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"C#CC(C)=O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"But-3-yn-2-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C#CC(C)=O"
]
}
],
"attested_by": {
"C#CC(C)=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/C4H4O/c1-3-4(2)5/h1H,2H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"But-3-yn-2-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C#CC(C)=O"
]
}
],
"attested_by": {
"InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"XRGPFNGLRSIPSA-UHFFFAOYSA-N"
],
"attested_by": {
"XRGPFNGLRSIPSA-UHFFFAOYSA-N": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C#CC(C)=O"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
68.075
],
"attested_by": {
"68.075": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C#CC(C)=O"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
68.02621,
68.026215
],
"attested_by": {
"68.02621": [
"enrich_references.chebi_semantic"
],
"68.026215": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C#CC(C)=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C#CC(C)=O"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"But-3-yn-2-one"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"But-3-yn-2-one"
]
},
"attested_by": {
"But-3-yn-2-one": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "beilstein:605353",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "gmelin:49292",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J55.495B",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018;CAS:1423-60-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1423-60-5]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.014.395",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018;CAS:1423-60-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1423-60-5]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1423-60-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID3074521",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018;CAS:1423-60-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1423-60-5]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ST682FTU47",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018;CAS:1423-60-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1423-60-5]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/15018",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018;CAS:1423-60-5"
],
"prov:wasDerivedFrom": "pubchem.by_cas[1423-60-5]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48060",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_48060"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=56889",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018;CAS:1423-60-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1423-60-5]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27120922",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:15018;CAS:1423-60-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[1423-60-5]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1d8604bf-b894-40f6-9cb8-7597fc867671",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"1423-60-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=1423-60-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=1423-60-5"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"215-834-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=215-834-2"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works