2-isocyanatoethyl Acrylate
fo-8bd00196dc35095e
Identity
- Type
- Neutral molecule
- CAS
- 13641-96-8
- EC
- 482-140-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
10- 2-Acryloyloxyethyl isocyanate
- 2-Isocyanatoethyl prop-2-enoate
- 2-Propenoic acid, 2-isocyanatoethyl ester
- Acrylic acid, 2-isocyanatoethyl ester
- Acrylic acid, ester with 2-hydroxyethyl isocyanate
- AOI-VM
- Isocyanic acid 2-hydroxyethyl ester acrylate (ester)
- Karenz AOI
- Karenz AOI-VM
- β-Acryloxyethyl isocyanate
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | DPNXHTDWGGVXID-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2 |
| IUPAC name chemrof:IUPAC_name | 2-isocyanatoethyl Acrylate |
| Molecular formula chemrof:molecular_formula | C6H7NO3 |
| Molecular mass chemrof:molecular_mass | 141.126 |
| Monoisotopic mass chemrof:monoisotopic_mass | 141.042593 |
| SMILES string chemrof:smiles_string | C=CC(=O)OCCN=C=O |
Known URLs
8Where 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=117229-85-3 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=13641-96-8 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.105.368 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.109.648 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID2075184 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J799.564D | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/3014768 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q72502350 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3890c479-dee6-48c0-9ef3-11c28474e014 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| a4fed2b5-da9e-4d49-8fb6-785ff5004f9b | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| eba310e9-151c-4e02-8829-a98bf15cb006 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 57e184b5-5e81-4ee5-b2f4-6055fe9e1063 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| f056a1ba-5129-456b-98f4-eec57661c9d0 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 78096be0-c16a-4cb3-bbd7-0be3246be8f1 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| c225d8a2-f751-456a-9084-deb717e2e47e | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 8a404e36-fead-498d-a189-f2df574d2e40 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| aa6ce2ca-5ce0-45e4-b76e-8c4eabbb78a6 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 8551d0f9-f24a-475a-855e-9a8160bb6ad3 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 2894021d-219d-4f59-8a4f-f790101257f5 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 7449490b-b4e5-4030-84e7-5c78853604f1 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| fcc45206-3847-418b-a3bb-6156d2ae3267 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-8bd00196dc35095e",
"prefLabel": [
{
"@value": "2-isocyanatoethyl Acrylate",
"@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": "2-Acryloyloxyethyl isocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Isocyanatoethyl prop-2-enoate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Propenoic acid, 2-isocyanatoethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Acrylic acid, 2-isocyanatoethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Acrylic acid, ester with 2-hydroxyethyl isocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "AOI-VM",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isocyanic acid 2-hydroxyethyl ester acrylate (ester)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Karenz AOI",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Karenz AOI-VM",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "β-Acryloxyethyl isocyanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:13641-96-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H7NO3"
],
"attested_by": {
"C6H7NO3": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C=CC(=O)OCCN=C=O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"DPNXHTDWGGVXID-UHFFFAOYSA-N"
],
"attested_by": {
"DPNXHTDWGGVXID-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C=CC(=O)OCCN=C=O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"C=CC(=O)OCCN=C=O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"2-isocyanatoethyl Acrylate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C=CC(=O)OCCN=C=O"
]
}
],
"attested_by": {
"C=CC(=O)OCCN=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/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"2-isocyanatoethyl Acrylate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C=CC(=O)OCCN=C=O"
]
}
],
"attested_by": {
"InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2-isocyanatoethyl Acrylate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"2-isocyanatoethyl Acrylate"
]
},
"attested_by": {
"2-isocyanatoethyl Acrylate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
141.126
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C=CC(=O)OCCN=C=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C=CC(=O)OCCN=C=O"
]
}
],
"attested_by": {
"141.126": [
"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": [
141.042593
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C=CC(=O)OCCN=C=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C=CC(=O)OCCN=C=O"
]
}
],
"attested_by": {
"141.042593": [
"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=J799.564D",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768;CAS:13641-96-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13641-96-8]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.105.368",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768;CAS:13641-96-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13641-96-8]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.109.648",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768;CAS:13641-96-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13641-96-8]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=117229-85-3",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768;CAS:13641-96-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13641-96-8]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=13641-96-8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768;CAS:13641-96-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13641-96-8]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID2075184",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768;CAS:13641-96-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13641-96-8]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3014768",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768;CAS:13641-96-8"
],
"prov:wasDerivedFrom": "pubchem.by_cas[13641-96-8]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72502350",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3014768;CAS:13641-96-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13641-96-8]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "2894021d-219d-4f59-8a4f-f790101257f5",
"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": [
"13641-96-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=13641-96-8"
}
],
"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": [
"482-140-6"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=482-140-6"
],
"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