P-dodecylphenol
fo-dabe9b79c96a5919
Identity
- Type
- Neutral molecule
- CAS
- 104-43-8
- EC
- 203-202-9
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
4- 4-Dodecylphenol
- p-n-Dodecylphenol
- Phenol, 4-dodecyl-
- Phenol, p-dodecyl-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | KJWMCPYEODZESQ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 4-Dodecylphenol |
| Molecular formula chemrof:molecular_formula | C18H30O |
| Molecular mass chemrof:molecular_mass | 262.437 |
| Monoisotopic mass chemrof:monoisotopic_mass | 262.229666, 262.22967 |
| SMILES string chemrof:smiles_string | CCCCCCCCCCCCc1ccc(O)cc1 |
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=104-43-8 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34402 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.002.912 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1022508 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL194881 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EZF5Y6P2G8 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J104.968B | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C14245 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C14245 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67811 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/66030 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27116044 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 1d492a40-fe96-4f4b-b48d-ae8e81711d96 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 338333e2-81b3-40c9-9fd3-668e9e948d51 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 47fd1520-68ae-4f99-8e59-cb15b1921138 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 8a730d02-e48c-4441-bcac-237a3f12ab17 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 0c5523eb-9800-474f-8077-ac4d2c584953 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| c5318b8e-6971-4993-8889-da50fb0afa29 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 491ce789-c72d-4877-9ef5-37378486b675 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 5c1a1470-3d8f-4598-9ab7-f19e78add3c3 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 86a1d348-915d-4313-ab88-2cdbe4ed18e0 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 70bf4160-4163-4194-bd87-31b43ac15984 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 60b57328-1c69-4351-a3c0-38c718aff606 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 7b4ac911-5acd-4cab-8d21-f413c2b59305 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 80af1c98-1d3c-4aa3-9599-f9445cdbcdb7 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-dabe9b79c96a5919",
"prefLabel": [
{
"@value": "P-dodecylphenol",
"@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": "4-Dodecylphenol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "p-n-Dodecylphenol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:104-43-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=104-43-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Phenol, 4-dodecyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:104-43-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=104-43-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Phenol, p-dodecyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:104-43-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=104-43-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C18H30O"
],
"attested_by": {
"C18H30O": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCc1ccc(O)cc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCCCCCCCCCc1ccc(O)cc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-Dodecylphenol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCc1ccc(O)cc1"
]
}
],
"attested_by": {
"CCCCCCCCCCCCc1ccc(O)cc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-Dodecylphenol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCc1ccc(O)cc1"
]
}
],
"attested_by": {
"InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"KJWMCPYEODZESQ-UHFFFAOYSA-N"
],
"attested_by": {
"KJWMCPYEODZESQ-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": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCc1ccc(O)cc1"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
262.437
],
"attested_by": {
"262.437": [
"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": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCc1ccc(O)cc1"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
262.229666,
262.22967
],
"attested_by": {
"262.22967": [
"enrich_references.chebi_semantic"
],
"262.229666": [
"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": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCC1=CC=C(C=C1)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCc1ccc(O)cc1"
]
}
]
},
"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": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"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-Dodecylphenol"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"4-Dodecylphenol"
]
},
"attested_by": {
"4-Dodecylphenol": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J104.968B",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104-43-8]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.002.912",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104-43-8]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=104-43-8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID1022508",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104-43-8]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EZF5Y6P2G8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104-43-8]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/66030",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.by_cas[104-43-8]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34402",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL194881",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104-43-8]"
}
},
{
"@id": "https://www.genome.jp/entry/C14245",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_34402"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.kegg.jp/entry/C14245",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104-43-8]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67811",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104-43-8]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27116044",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:66030;CAS:104-43-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[104-43-8]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0c5523eb-9800-474f-8077-ac4d2c584953",
"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": [
"104-43-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=104-43-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=104-43-8"
}
],
"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": [
"203-202-9"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=203-202-9"
],
"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