4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol
fo-9cc640e465396255
Identity
- Type
- Neutral molecule
- CAS
- 52722-86-8
- EC
- 258-132-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
8- 1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-hydroxypiperidine
- 1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol
- 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol
- 1-Piperidineethanol, 4-hydroxy-2,2,6,6-tetramethyl-
- 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine
- 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidineethanol
- C 10-2625
- N-2-Hydroxyethyl-4-hydroxy-2,2,6,6-tetramethylpiperidine
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | STEYNUVPFMIUOY-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 |
| IUPAC name chemrof:IUPAC_name | 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol |
| Molecular formula chemrof:molecular_formula | C11H23NO2 |
| Molecular mass chemrof:molecular_mass | 201.31 |
| Monoisotopic mass chemrof:monoisotopic_mass | 201.172879, 201.17288 |
| SMILES string chemrof:smiles_string | CC1(C)CC(O)CC(C)(C)N1CCO |
Known URLs
9Where 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=52722-86-8 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:182655 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.052.830 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.94161.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4068795 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/800861N5IX | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J31.379C | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/104301 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27269089 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 686ffca2-b5e1-4727-970a-4ee73329500a | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| f6a05373-494f-4c2a-86ef-1405f4fd8694 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 65043b1e-a8d9-4c32-b36e-a4723168d025 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| d42c2dc3-685a-49be-8427-ca696e55e57f | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| de66f154-9ce9-4adb-9f1c-92a3dfa6bd1f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| f7715f27-75c7-422f-86f4-872450bcf845 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 2cc1f303-d3cc-436f-b03a-f5fae8b4589e | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 80441735-e0ba-4574-b6e5-1fc8cb0ab2d5 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| e95c29c9-8049-447c-abd2-eef93898d49c | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 5c455e0b-d6a2-48fa-8337-58f231a39f13 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 76148370-1730-4825-8ee6-ac02a2db5d23 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 74e1f3a7-a5d1-4719-a7ee-d4182973557d | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| c4005ff0-c43f-4dd8-833e-b6bb0970b2dd | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-9cc640e465396255",
"prefLabel": [
{
"@value": "4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol",
"@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-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-hydroxypiperidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:52722-86-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:52722-86-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_182655"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "1-Piperidineethanol, 4-hydroxy-2,2,6,6-tetramethyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:52722-86-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:52722-86-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "4-Hydroxy-2,2,6,6-tetramethyl-1-piperidineethanol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:52722-86-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "C 10-2625",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:52722-86-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-2-Hydroxyethyl-4-hydroxy-2,2,6,6-tetramethylpiperidine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:52722-86-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C11H23NO2"
],
"attested_by": {
"C11H23NO2": [
"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_182655"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:104301"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1(C)CC(O)CC(C)(C)N1CCO"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC1(C)CC(O)CC(C)(C)N1CCO"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1(C)CC(O)CC(C)(C)N1CCO"
]
}
],
"attested_by": {
"CC1(C)CC(O)CC(C)(C)N1CCO": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1(C)CC(O)CC(C)(C)N1CCO"
]
}
],
"attested_by": {
"InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"STEYNUVPFMIUOY-UHFFFAOYSA-N"
],
"attested_by": {
"STEYNUVPFMIUOY-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_182655"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:104301"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1(C)CC(O)CC(C)(C)N1CCO"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
201.31
],
"attested_by": {
"201.31": [
"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_182655"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1(C)CC(O)CC(C)(C)N1CCO"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
201.172879,
201.17288
],
"attested_by": {
"201.17288": [
"enrich_references.chebi_semantic"
],
"201.172879": [
"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_182655"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1(C)CC(O)CC(C)(C)N1CCO"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CC1(C)CC(O)CC(C)(C)N1CCO"
]
}
]
},
"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_182655"
],
"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": [
"4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol"
]
},
"attested_by": {
"4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J31.379C",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:104301;CAS:52722-86-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[52722-86-8]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.052.830",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:104301;CAS:52722-86-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[52722-86-8]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=52722-86-8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_182655"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID4068795",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:104301;CAS:52722-86-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[52722-86-8]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/800861N5IX",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:104301;CAS:52722-86-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[52722-86-8]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/104301",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:104301;CAS:52722-86-8"
],
"prov:wasDerivedFrom": "pubchem.by_cas[52722-86-8]"
}
},
{
"@id": "https://www.chemspider.com/Chemical-Structure.94161.html",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_182655"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:182655",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_182655"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27269089",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:104301;CAS:52722-86-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[52722-86-8]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "2cc1f303-d3cc-436f-b03a-f5fae8b4589e",
"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": [
"52722-86-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=52722-86-8"
}
],
"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": [
"258-132-1"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=258-132-1"
],
"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