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2,6-dimethylphenoxyacetone

fo-6992962a04c803a0

Identity

Type
Neutral molecule
CAS
53012-41-2
EC
258-292-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 2,6-dimethylphenoxyacetone

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XDJULAUHYAJQBU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H14O2/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6H,7H2,1-3H3
IUPAC name chemrof:IUPAC_name 2,6-dimethylphenoxyacetone
Molecular formula chemrof:molecular_formula C11H14O2
Molecular mass chemrof:molecular_mass 178.231
Monoisotopic mass chemrof:monoisotopic_mass 178.09938
SMILES string chemrof:smiles_string CC(=O)COc1c(C)cccc1C

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=53012-41-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.052.976 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70201062 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LD49G7R3ME enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J295.856B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/104378 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72471188 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
26ffc9d7-efb7-4337-acfe-d82bfed98e1f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8390b115-c905-48de-a3e1-4384322860ab Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
75ce35d6-12fa-4f9d-84e1-60e6481ce2f3 Environmental → Air → Indoor EF 3.1 kg 2
b91a4480-61fc-4211-a9ea-3ee85aad66ce Environmental → Air → Long-term EF 3.1 kg 0
7a54c0ee-6cea-40a1-8047-71795964bab8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9f28408f-ecf9-4bc6-9e17-5dd795d422c0 Environmental → Air → Unknown EF 3.1 kg 2
08cc9ec5-8c70-4a97-a3a3-40155604f78c Environmental → Ground → Agricultural EF 3.1 kg 2
80df9545-6011-4bfd-93b9-d7e4e3561b83 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3d5dea08-0ba4-4bc3-9eea-73d38cd73b8b Environmental → Ground → Unknown EF 3.1 kg 2
d3f5cff5-6ef3-4d39-be55-32a4abb393ba Environmental → Water → Long-term EF 3.1 kg 0
8cae8657-7a48-4590-80e7-51f47e24799d Environmental → Water → Ocean EF 3.1 kg 2
f6478530-f658-42c2-b6e9-68cf41322b40 Environmental → Water → Surface water EF 3.1 kg 2
875ee771-e666-4dfc-a831-540a84c97fa2 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-6992962a04c803a0",
  "prefLabel": [
    {
      "@value": "2,6-dimethylphenoxyacetone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(2,6-Dimethylphenoxy)-2-propanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(2,6-Dimethylphenoxy)-2-propanone",
      "@language": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=53012-41-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-(2,6-Dimethylphenoxy)acetone",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Propanone, 1-(2,6-dimethylphenoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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  "properties": {
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    "https://w3id.org/chemrof/smiles_string": {
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      ],
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "provenance": {
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    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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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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      "@value": [
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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"
    }
  },
  "references": [
    {
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    },
    {
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      }
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      "provenance": {
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  ],
  "created_from": {
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    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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  },
  "classifications": {
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  "@type": [
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  ]
}

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