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N1-[3-(decylalkyl-(branched)oxy)propyl]propane-1,3-diamine

fo-3c2133bbd065870c

Identity

Type
Neutral molecule
CAS
72162-46-0
EC
276-432-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N1-[3-(decylalkyl-(branched)oxy)propyl]propane-1,3-diamine

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LMVFSACRPDMFSQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H36N2O/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17/h16,18H,3-15,17H2,1-2H3
IUPAC name chemrof:IUPAC_name 1,3-Propanediamine, N-[3-(isodecyloxy)propyl]-
Molecular formula chemrof:molecular_formula C16H36N2O
Molecular mass chemrof:molecular_mass 272.477
Monoisotopic mass chemrof:monoisotopic_mass 272.282764
SMILES string chemrof:smiles_string CC(C)CCCCCCCOCCCNCCCN

Known URLs

7

Where 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=72162-46-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.069.463 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4072526 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WG79DU4UYV enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J447.087G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/174951 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82000607 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a431ed2c-1c50-4f5c-b6f9-871f8e844ec0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6885f55e-54a8-4b4c-badf-8dcacb278446 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
090b0084-a53a-497b-a853-1186be901ba0 Environmental → Air → Indoor EF 3.1 kg 2
21ef6ec5-bff5-4c50-b4b0-288f55498487 Environmental → Air → Long-term EF 3.1 kg 0
388f30a4-867e-4820-bc2b-bb8e6a464cbe Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
db63e00a-40ab-4467-9f1f-9dc53c8895b1 Environmental → Air → Unknown EF 3.1 kg 2
e040d304-495f-44b7-88c7-81b5cf3d0c38 Environmental → Ground → Agricultural EF 3.1 kg 2
4b86dc87-a333-411c-9601-de43ccda42e5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
41be39ff-405d-4fc8-ada0-12cffc739490 Environmental → Ground → Unknown EF 3.1 kg 2
ff009178-dda9-405e-a52e-5eacb7325b2d Environmental → Water → Long-term EF 3.1 kg 0
17ff545a-5993-4d59-af35-cc270f4be96a Environmental → Water → Ocean EF 3.1 kg 2
bd76a307-3c2b-40e0-9f7a-1999f06cc277 Environmental → Water → Surface water EF 3.1 kg 2
76baa0b3-7a09-4fc6-85c4-25e5f04934e5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-3c2133bbd065870c",
  "prefLabel": [
    {
      "@value": "N1-[3-(decylalkyl-(branched)oxy)propyl]propane-1,3-diamine",
      "@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": "1,3-Propanediamine, N-[3-(isodecyloxy)propyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:72162-46-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=72162-46-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-[3-(Isodecyloxy)propyl]-1,3-propanediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tomah DA 14",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C16H36N2O"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    },
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          ]
        },
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      "rdfs:label": "InChI",
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      ],
      "attested_by": {
        "InChI=1S/C16H36N2O/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17/h16,18H,3-15,17H2,1-2H3": [
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
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      ],
      "provenance": {
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        ]
      },
      "attested_by": {
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        ]
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
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      ],
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      "attested_by": {
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
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        },
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          ]
        }
      ],
      "attested_by": {
        "272.282764": [
          "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=J447.087G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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    },
    {
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    {
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    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72162-46-0]"
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    }
  ],
  "created_from": {
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    "seed_uuid": "090b0084-a53a-497b-a853-1186be901ba0",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      ],
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      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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