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1,3-bis(2,6-dimethylphenoxy)propan-2-ol

fo-2e67272f72d95f8f

Identity

Type
Neutral molecule
CAS
856976-65-3
EC
617-745-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 1,3-bis(2,6-dimethylphenoxy)propan-2-ol

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YAVQFOAXBHRSBB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H24O3/c1-13-7-5-8-14(2)18(13)21-11-17(20)12-22-19-15(3)9-6-10-16(19)4/h5-10,17,20H,11-12H2,1-4H3
IUPAC name chemrof:IUPAC_name 1,3-bis(2,6-dimethylphenoxy)propan-2-ol
Molecular formula chemrof:molecular_formula C19H24O3
Molecular mass chemrof:molecular_mass 300.398
Monoisotopic mass chemrof:monoisotopic_mass 300.172545
SMILES string chemrof:smiles_string Cc1cccc(C)c1OCC(O)COc1c(C)cccc1C

Known URLs

5

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=856976-65-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.132.462 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID401281522 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23120838 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126605308 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3f4d765a-908e-4311-8ba1-6eb9e25720f5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5a6cf2e6-9d49-4626-9a5f-bafea6f92df1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
582c15ee-fa8c-4be3-9775-7c57f975318a Environmental → Air → Indoor EF 3.1 kg 2
51838715-abef-49f1-b4a4-837727e9c7b6 Environmental → Air → Long-term EF 3.1 kg 0
b863d970-e354-457f-94b2-73bd37acf5f3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1a54767e-5663-4d0f-82c9-8546fb455c22 Environmental → Air → Unknown EF 3.1 kg 2
ef4c22b6-20f8-4e42-b35c-e279ce2e57ca Environmental → Ground → Agricultural EF 3.1 kg 2
cbfcfd94-f87c-4338-8124-fbaa395a5a96 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1e24fd94-f4ec-4d27-9ff7-bb7ad5ea2fa8 Environmental → Ground → Unknown EF 3.1 kg 2
a90361d9-616d-4db6-8e0e-1d0de0d1682c Environmental → Water → Long-term EF 3.1 kg 0
dfa66129-8b2b-4bfb-b445-816928a603e8 Environmental → Water → Ocean EF 3.1 kg 2
09311a5b-d4e6-471a-9787-49f3ddfd88f6 Environmental → Water → Surface water EF 3.1 kg 2
29abe1c7-0b6f-45b5-bb9a-3ab1c884d526 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-2e67272f72d95f8f",
  "prefLabel": [
    {
      "@value": "1,3-bis(2,6-dimethylphenoxy)propan-2-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3-Bis(2,6-dimethylphenoxy)-2-propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Propanol, 1,3-bis(2,6-dimethylphenoxy)-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Propanol, 1,3-bis(2,6-xylyloxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  "properties": {
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        "C19H24O3"
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    },
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    },
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      "rdfs:label": "InChI",
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      ],
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          "prov:hadPrimarySource": [
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      "@value": [
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      ],
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      "attested_by": {
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    },
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      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        },
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      "attested_by": {
        "300.398": [
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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": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
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        },
        {
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          ]
        }
      ],
      "attested_by": {
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  },
  "references": [
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  ],
  "created_from": {
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    "seed_uuid": "09311a5b-d4e6-471a-9787-49f3ddfd88f6",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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      }
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  },
  "classifications": {
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      "@value": [
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      "rdfs:seeAlso": [
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        "prov:wasDerivedFrom": "ec_numbers"
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  "origin_qualifier": null,
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  "parent_intervention_id": null,
  "@type": [
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  ]
}

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