1-vinylazepan-2-one
fo-86672b50e58d6742
Identity
- Type
- Neutral molecule
- CAS
- 2235-00-9
- EC
- 218-787-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
14- 1-Ethenylazepan-2-one
- 1-Ethenylhexahydro-2H-azepin-2-one
- 1-Vinyl-2-azepanone
- 1-Vinylcaprolactam
- 2H-Azepin-2-one, 1-ethenylhexahydro-
- 2H-Azepin-2-one, hexahydro-1-vinyl-
- 415464-100G
- N-Vinyl-ε-caprolactam
- N-Vinylazepan-2-one
- N-Vinylcaprolactam
- NVC
- V-CAP
- V-Cap RC
- Vinylcaprolactam
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | JWYVGKFDLWWQJX-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2 |
| IUPAC name chemrof:IUPAC_name | 1-vinylazepan-2-one |
| Molecular formula chemrof:molecular_formula | C8H13NO |
| Molecular mass chemrof:molecular_mass | 139.198 |
| Monoisotopic mass chemrof:monoisotopic_mass | 139.099714 |
| SMILES string chemrof:smiles_string | C=CN1CCCCCC1=O |
Known URLs
10Where 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=2235-00-9 | enrich_references.consensus_cas_link |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=25189-83-7 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.017.080 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1041423 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188330 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KFC10CY9UP | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J213.131E | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/75227 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q15712391 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q15712394 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 5b2a3f2b-ec54-4525-b0f4-974a86e530cf | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 1e6d47a1-8159-480e-993c-7690a10600ea | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| f28cc508-c663-420b-9c12-cde97979944c | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 0ab9f903-84c7-4ef9-ba65-d971bd3ee623 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 22a4acc4-7ff8-4e16-957c-68a1e00fab5e | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| a96b74a3-ce44-42d4-8308-d96c57ac75d1 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 022410dd-f45e-4078-a7a1-a1adbe584350 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 04e6e79e-ec1c-4167-93e3-dc9be0ae7692 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 5e0a6552-9e6d-4f49-b71e-7cf70b5017e0 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 0149defb-0022-404a-821f-86f3c079b3e4 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 06e7cb3d-a749-4a41-9247-ed1821cbb1ac | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| e5e348d4-ca33-4cae-8fec-7277cf5034f6 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 8b83268a-6fa3-4b68-b5c5-5e2924c51ea2 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-86672b50e58d6742",
"prefLabel": [
{
"@value": "1-vinylazepan-2-one",
"@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": "1-Ethenylazepan-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-Ethenylhexahydro-2H-azepin-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-Vinyl-2-azepanone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-Vinylcaprolactam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2H-Azepin-2-one, 1-ethenylhexahydro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2H-Azepin-2-one, hexahydro-1-vinyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "415464-100G",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-Vinyl-ε-caprolactam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-Vinylazepan-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-Vinylcaprolactam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "NVC",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "V-CAP",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "V-Cap RC",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Vinylcaprolactam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2235-00-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C8H13NO"
],
"attested_by": {
"C8H13NO": [
"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:75227"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CN1CCCCCC1=O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"JWYVGKFDLWWQJX-UHFFFAOYSA-N"
],
"attested_by": {
"JWYVGKFDLWWQJX-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:75227"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CN1CCCCCC1=O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"C=CN1CCCCCC1=O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-vinylazepan-2-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CN1CCCCCC1=O"
]
}
],
"attested_by": {
"C=CN1CCCCCC1=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/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-vinylazepan-2-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CN1CCCCCC1=O"
]
}
],
"attested_by": {
"InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-vinylazepan-2-one"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-vinylazepan-2-one"
]
},
"attested_by": {
"1-vinylazepan-2-one": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
139.198
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CN1CCCCCC1=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CN1CCCCCC1=O"
]
}
],
"attested_by": {
"139.198": [
"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": [
139.099714
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CN1CCCCCC1=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C=CN1CCCCCC1=O"
]
}
],
"attested_by": {
"139.099714": [
"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=J213.131E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2235-00-9]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.017.080",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2235-00-9]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2235-00-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2235-00-9"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=25189-83-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2235-00-9]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID1041423",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2235-00-9]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KFC10CY9UP",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2235-00-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/75227",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[2235-00-9]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188330",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2235-00-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q15712391",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2235-00-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q15712394",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:75227;CAS:2235-00-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2235-00-9]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0149defb-0022-404a-821f-86f3c079b3e4",
"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": [
"2235-00-9"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2235-00-9"
}
],
"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": [
"218-787-6"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=218-787-6"
],
"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