1-nitrobutane
fo-daf7a83304046094
Identity
- Type
- Neutral molecule
- CAS
- 627-05-4
- EC
- 210-980-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
1- Butane, 1-nitro-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | NALZTFARIYUCBY-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 1-nitrobutane |
| Molecular formula chemrof:molecular_formula | C4H9NO2 |
| Molecular mass chemrof:molecular_mass | 103.121 |
| Monoisotopic mass chemrof:monoisotopic_mass | 103.063329 |
| SMILES string chemrof:smiles_string | CCCC[N+](=O)[O-] |
Known URLs
12Where 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 |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=52006-62-9 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=627-05-4 | enrich_references.consensus_cas_link |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138425 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.009.983 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8020967 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3648 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1448549 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7R02589S2G | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.695K | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/12302 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#1993 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27268734 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f102e1c2-f9ae-4f58-87af-611e953755e7 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 83f761e8-52b3-4410-9d9e-e6abba37f5a8 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| ad0f863e-d5eb-4ad2-a1c0-dd8f248d98aa | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 3f96bb4e-35d9-4495-b634-7085f1544367 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 0f535432-8d8b-4167-8ea5-3370467f08c8 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 5ae0eaea-3c72-405f-80c9-565f3d988a05 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 0ccd998e-dc9a-42fb-9aea-b7da7d78f48b | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 8a18e08f-c2b1-4f47-9063-90c71adaa5fa | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| f3c0639c-b9d4-40cf-bc94-7d712d9e3b83 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 04e1280d-10f9-4601-90d7-3c5d5582ae77 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| c27462de-8b73-4d1a-b79d-158db29448cb | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| f135940a-f1e6-4b13-a356-381caf6bb9a6 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 178c6749-bddc-47a9-8206-e1e2de171c8d | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-daf7a83304046094",
"prefLabel": [
{
"@value": "1-nitrobutane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "Butane, 1-nitro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:627-05-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=627-05-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C4H9NO2"
],
"attested_by": {
"C4H9NO2": [
"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:12302"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"NALZTFARIYUCBY-UHFFFAOYSA-N"
],
"attested_by": {
"NALZTFARIYUCBY-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:12302"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCC[N+](=O)[O-]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-nitrobutane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
],
"attested_by": {
"CCCC[N+](=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/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-nitrobutane"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
],
"attested_by": {
"InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-nitrobutane"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-nitrobutane"
]
},
"attested_by": {
"1-nitrobutane": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
103.121
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
],
"attested_by": {
"103.121": [
"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": [
103.063329
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
],
"attested_by": {
"103.063329": [
"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=J1.695K",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.009.983",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=52006-62-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=627-05-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"627-05-4"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID8020967",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3648",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7R02589S2G",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/12302",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[627-05-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#1993",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138425",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1448549",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27268734",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302;CAS:627-05-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[627-05-4]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "04e1280d-10f9-4601-90d7-3c5d5582ae77",
"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": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"627-05-4"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=627-05-4"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=627-05-4"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"210-980-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=210-980-3"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"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