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N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline

UUID 54e0f467-597d-4dd6-94c8-53abb7f996ee
Flow Object IDfo-0b0d3a111f7d7db2
Source EF 3.1
Context Environmental → Air → High stack, >150 meters
CAS Numbers 65381-09-1
EC Numbers 265-724-3
prefLabel ⓘ
Language Value Provenance
en N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline
altLabel ⓘ
Language Value Provenance
en Decanoic acid, ester with 1,2,3-propanetriol octanoate
en Glyceryl caprylate caprate
References
Shared Properties
Predicate Value
InChIKey AMRVOUCEFGMNBS-UHFFFAOYSA-N, CQKKBMFGKWAFCG-UHFFFAOYSA-N, OGXUBUNVXFYXCC-UHFFFAOYSA-N, STORWMDPIHOSMF-UHFFFAOYSA-N, XVAUHLCPYKCNJV-UHFFFAOYSA-N, YOYOQXRPUDEPAK-UHFFFAOYSA-N, ZMVMYBGDGJLCHV-UHFFFAOYSA-N
InChI InChI=1S/C10H20O2.C8H16O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;4-1-3(6)2-5/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-6H,1-2H2, InChI=1S/C13H26O4.C11H22O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h12,14-15H,2-11H2,1H3;10,12-13H,2-9H2,1H3, InChI=1S/C15H18N2/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13/h3-10,16-17H,11H2,1-2H3, InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-20(24)26-21(17-18-22)25-19(23)15-13-11-8-6-4-2/h21-22H,3-18H2,1-2H3, InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-18-19(22)17-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3, InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3, InChI=1S/C33H62O6.C31H58O6.C29H54O6.C27H50O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2;1-4-7-10-13-15-18-20-23-29(32)35-26-28(37-31(34)25-22-17-12-9-6-3)27-36-30(33)24-21-19-16-14-11-8-5-2;1-4-7-10-13-14-17-20-23-29(32)35-26(24-33-27(30)21-18-15-11-8-5-2)25-34-28(31)22-19-16-12-9-6-3;1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h30H,4-29H2,1-3H3;28H,4-27H2,1-3H3;26H,4-25H2,1-3H3;24H,4-23H2,1-3H3
IUPAC name (1-hydroxy-3-octanoyloxypropan-2-yl) decanoate, (1-octanoyloxy-3-oxidanyl-propan-2-yl) decanoate, (1-octanoyloxy-3-oxidanyl-propyl) decanoate, (2-hydroxy-3-octanoyloxy-propyl) decanoate, (2-hydroxy-3-octanoyloxypropyl) decanoate, (3-decanoyloxy-2-octanoyloxy-propyl) decanoate;2,3-di(decanoyloxy)propyl decanoate;1,3-di(octanoyloxy)propan-2-yl decanoate;2,3-di(octanoyloxy)propyl octanoate, (3-decanoyloxy-2-octanoyloxy-propyl) decanoate;2,3-di(decanoyloxy)propyl decanoate;2,3-di(octanoyloxy)propyl octanoate;[2-octanoyloxy-1-(octanoyloxymethyl)ethyl] decanoate, (3-decanoyloxy-2-octanoyloxypropyl) decanoate;2,3-di(decanoyloxy)propyl decanoate;1,3-di(octanoyloxy)propan-2-yl decanoate;2,3-di(octanoyloxy)propyl octanoate, (3-hydroxy-1-octanoyloxy-propyl) decanoate, (3-hydroxy-1-octanoyloxypropyl) decanoate, (3-octanoyloxy-2-oxidanyl-propyl) decanoate, 2,3-bis(oxidanyl)propyl decanoate;2,3-bis(oxidanyl)propyl octanoate, 2,3-dihydroxypropyl decanoate;2,3-dihydroxypropyl octanoate, N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline, [1-(hydroxymethyl)-2-octanoyloxy-ethyl] decanoate, capric acid (1-caprylyloxy-3-hydroxy-propyl) ester, capric acid (3-capryloxy-2-caprylyloxy-propyl) ester;capric acid [2-caprylyloxy-1-(caprylyloxymethyl)ethyl] ester;capric acid 2,3-dicapryloxypropyl ester;caprylic acid 2,3-dicaprylyloxypropyl ester, capric acid (3-caprylyloxy-2-hydroxy-propyl) ester, capric acid [1-(caprylyloxymethyl)-2-hydroxy-ethyl] ester, capric acid glyceryl ester;caprylic acid glyceryl ester, capric acid;caprylic acid;glycerol, decanoic acid 2,3-bis(1-oxodecoxy)propyl ester;decanoic acid 1,3-bis(1-oxooctoxy)propan-2-yl ester;decanoic acid [3-(1-oxodecoxy)-2-(1-oxooctoxy)propyl] ester;octanoic acid 2,3-bis(1-oxooctoxy)propyl ester, decanoic acid 2,3-dihydroxypropyl ester;octanoic acid 2,3-dihydroxypropyl ester, decanoic acid [1-hydroxy-3-(1-oxooctoxy)propan-2-yl] ester, decanoic acid [2-hydroxy-3-(1-oxooctoxy)propyl] ester, decanoic acid [3-hydroxy-1-(1-oxooctoxy)propyl] ester, decanoic acid;glycerol;octanoic acid, decanoic acid;octanoic acid;propane-1,2,3-triol, methyl-[4-[4-(methylamino)benzyl]phenyl]amine
Molecular formula C120H224O24, C15H18N2, C21H40O5, C21H44O7, C24H48O8
SMILES CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O, CCCCCCCCCC(=O)OC(CCO)OC(=O)CCCCCCC, CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC, CCCCCCCCCC(=O)OCC(CO)O.CCCCCCCC(=O)OCC(CO)O, CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O, CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC.CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC.CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC, CNC1=CC=C(C=C1)CC2=CC=C(C=C2)NC

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 54e0f467-597d-4dd6-94c8-53abb7f996ee Glycerol octanoate decanoate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 Glycerol octanoate decanoate Emissions/Emissions to air/Emissions to non-urban air or from high stacks kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 — consensus_match group_key=decanoicacid,esterwith1,2,3-propanetrioloctanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=65381-09-1; added Common Chemistry CAS names as altLabel: Decanoic acid, ester with 1,2,3-propanetriol octanoate, Glyceryl caprylate caprate; object_uuid=fo-0b0d3a111f7d7db2
cas_match_labels 1 — consensus_match group_key=decanoicacid,esterwith1,2,3-propanetrioloctanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'65381-09-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-0b0d3a111f7d7db2: {'65381-09-1': 'exactMatch'}
prefLabel 1 — consensus_match group_key=decanoicacid,esterwith1,2,3-propanetrioloctanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=65381-09-1; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.8041; pubchem_entropy=3.4306; current_score=4.2541; pubchem_score=3.8206; score_improvement=0.4335; threshold=0.400; min_margin=0.400; object_uuid=fo-0b0d3a111f7d7db2

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataHigh stack, >150 meters

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Glycerol Octanoate Decanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:65381-09-1', 'name:N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline', 'https://pubchem.ncbi.nlm.nih.gov/compound/15735'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=decanoicacid,esterwith1,2,3-propanetrioloctanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=65381-09-1; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.8041; pubchem_entropy=3.4306; current_score=4.2541; pubchem_score=3.8206; score_improvement=0.4335; threshold=0.400; min_margin=0.400; object_uuid=fo-0b0d3a111f7d7db2
altLabel None [{'@value': 'Glycerol Octanoate Decanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=decanoicacid,esterwith1,2,3-propanetrioloctanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=65381-09-1; added current EF name as altLabel when prefLabel differs; object_uuid=fo-0b0d3a111f7d7db2
altLabel [{'@value': 'Glycerol Octanoate Decanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': 'Decanoic acid, ester with 1,2,3-propanetriol octanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:65381-09-1', 'https://commonchemistry.cas.org/detail?cas_rn=65381-09-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Glyceryl caprylate caprate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:65381-09-1', 'https://commonchemistry.cas.org/detail?cas_rn=65381-09-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=decanoicacid,esterwith1,2,3-propanetrioloctanoate||dimension=Environmental > media=Water > water_body=Unknown; cas=65381-09-1; added Common Chemistry CAS names as altLabel: Decanoic acid, ester with 1,2,3-propanetriol octanoate, Glyceryl caprylate caprate; object_uuid=fo-0b0d3a111f7d7db2
cas_match_labels None {'65381-09-1': 'exactMatch'} group_key=decanoicacid,esterwith1,2,3-propanetrioloctanoate||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'65381-09-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-0b0d3a111f7d7db2: {'65381-09-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "54e0f467-597d-4dd6-94c8-53abb7f996ee",
  "name": null,
  "cas_numbers": [
    "65381-09-1"
  ],
  "ec_numbers": [
    "265-724-3"
  ],
  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "High stack, >150 meters"
  },
  "general_comment": "Adjusted to ILCD nomenclature and: flow name interchanged with one synonym. Reference elementary flow of the International Reference Life Cycle Data System (ILCD).",
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.38485
    },
    {
      "method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
      "name": "Ecotoxicity, freshwater_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 0.38485
    }
  ],
  "source": "EF 3.1",
  "identifier": "54e0f467-597d-4dd6-94c8-53abb7f996ee",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "54e0f467-597d-4dd6-94c8-53abb7f996ee",
      "source_flow_name": "Glycerol octanoate decanoate",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to air",
          "Emissions to non-urban air or from high stacks"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline",
      "@language": "en",
      "source": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "name:N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline",
          "https://pubchem.ncbi.nlm.nih.gov/compound/15735"
        ],
        "prov:wasDerivedFrom": "pubchem preferred label selection"
      }
    }
  ],
  "_sources": {
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    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "ec_numbers": "ec_cross_check",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "altLabel": "consensus_match",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-hist15me",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C120H224O24",
        "C15H18N2",
        "C21H40O5",
        "C21H44O7",
        "C24H48O8"
      ],
      "rdfs:label": "Molecular formula",
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      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AMRVOUCEFGMNBS-UHFFFAOYSA-N",
        "CQKKBMFGKWAFCG-UHFFFAOYSA-N",
        "OGXUBUNVXFYXCC-UHFFFAOYSA-N",
        "STORWMDPIHOSMF-UHFFFAOYSA-N",
        "XVAUHLCPYKCNJV-UHFFFAOYSA-N",
        "YOYOQXRPUDEPAK-UHFFFAOYSA-N",
        "ZMVMYBGDGJLCHV-UHFFFAOYSA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCCCCCCCCC(=O)O.CCCCCCCC(=O)O.C(C(CO)O)O",
        "CCCCCCCCCC(=O)OC(CCO)OC(=O)CCCCCCC",
        "CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC",
        "CCCCCCCCCC(=O)OCC(CO)O.CCCCCCCC(=O)OCC(CO)O",
        "CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)O",
        "CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCC.CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCC.CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC",
        "CNC1=CC=C(C=C1)CC2=CC=C(C=C2)NC"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C10H20O2.C8H16O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10(11)12;1-2-3-4-5-6-7-8(9)10;4-1-3(6)2-5/h2-9H2,1H3,(H,11,12);2-7H2,1H3,(H,9,10);3-6H,1-2H2",
        "InChI=1S/C13H26O4.C11H22O4/c1-2-3-4-5-6-7-8-9-13(16)17-11-12(15)10-14;1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h12,14-15H,2-11H2,1H3;10,12-13H,2-9H2,1H3",
        "InChI=1S/C15H18N2/c1-16-14-7-3-12(4-8-14)11-13-5-9-15(17-2)10-6-13/h3-10,16-17H,11H2,1-2H3",
        "InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-20(24)26-21(17-18-22)25-19(23)15-13-11-8-6-4-2/h21-22H,3-18H2,1-2H3",
        "InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-18-19(22)17-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3",
        "InChI=1S/C21H40O5/c1-3-5-7-9-10-12-14-16-21(24)26-19(17-22)18-25-20(23)15-13-11-8-6-4-2/h19,22H,3-18H2,1-2H3",
        "InChI=1S/C33H62O6.C31H58O6.C29H54O6.C27H50O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2;1-4-7-10-13-15-18-20-23-29(32)35-26-28(37-31(34)25-22-17-12-9-6-3)27-36-30(33)24-21-19-16-14-11-8-5-2;1-4-7-10-13-14-17-20-23-29(32)35-26(24-33-27(30)21-18-15-11-8-5-2)25-34-28(31)22-19-16-12-9-6-3;1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h30H,4-29H2,1-3H3;28H,4-27H2,1-3H3;26H,4-25H2,1-3H3;24H,4-23H2,1-3H3"
      ],
      "rdfs:label": "InChI",
      "provenance": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(1-hydroxy-3-octanoyloxypropan-2-yl) decanoate",
        "(1-octanoyloxy-3-oxidanyl-propan-2-yl) decanoate",
        "(1-octanoyloxy-3-oxidanyl-propyl) decanoate",
        "(2-hydroxy-3-octanoyloxy-propyl) decanoate",
        "(2-hydroxy-3-octanoyloxypropyl) decanoate",
        "(3-decanoyloxy-2-octanoyloxy-propyl) decanoate;2,3-di(decanoyloxy)propyl decanoate;1,3-di(octanoyloxy)propan-2-yl decanoate;2,3-di(octanoyloxy)propyl octanoate",
        "(3-decanoyloxy-2-octanoyloxy-propyl) decanoate;2,3-di(decanoyloxy)propyl decanoate;2,3-di(octanoyloxy)propyl octanoate;[2-octanoyloxy-1-(octanoyloxymethyl)ethyl] decanoate",
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