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2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one

fo-00932765e25d6a1f

Identity

Type
Neutral molecule
CAS
53207-58-2
EC
610-979-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VYUGBDJOQZSDQV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H14OS/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3
IUPAC name chemrof:IUPAC_name 2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one
Molecular formula chemrof:molecular_formula C11H14OS
Molecular mass chemrof:molecular_mass 194.299
Monoisotopic mass chemrof:monoisotopic_mass 194.076536
SMILES string chemrof:smiles_string CSc1ccc(C(=O)C(C)C)cc1

Known URLs

6

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=53207-58-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.129.230 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID801250747 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J427.310I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/852539 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126601610 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
308bf4a7-c7ac-4ec5-accf-79df3ba8d255 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
89df53c0-a98f-49f3-8915-dec2efe9a83c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3c8918f5-7eda-4e8b-be38-0e0c31b31821 Environmental → Air → Indoor EF 3.1 kg 2
e7a2b5d9-6bdc-4226-a067-1631fdfe8e24 Environmental → Air → Long-term EF 3.1 kg 0
5cf3b528-0d2a-4b27-b49e-9a43266046d1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
cc33b0e5-e835-4c8e-bcf1-b94d9d03777d Environmental → Air → Unknown EF 3.1 kg 2
2ac7c609-8436-4a89-a03f-9ef6e660bd39 Environmental → Ground → Agricultural EF 3.1 kg 2
5fb44931-dd69-4da1-9f01-678c3935dd14 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b9dc845c-a2fe-4c34-83d4-88fe65ab6b32 Environmental → Ground → Unknown EF 3.1 kg 2
de9ba1bb-24e6-4027-a721-b573a2e76f99 Environmental → Water → Long-term EF 3.1 kg 0
62930a59-b1e9-43b6-9efa-63da8a29c745 Environmental → Water → Ocean EF 3.1 kg 2
620d964f-b8db-43dc-8f7c-8613187ddcac Environmental → Water → Surface water EF 3.1 kg 2
26093dc6-845f-44c7-b044-0c50ce35be18 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-00932765e25d6a1f",
  "prefLabel": [
    {
      "@value": "2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Propanone, 2-methyl-1-[4-(methylthio)phenyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-1-(4-methylsulfanylphenyl)propan-1-one",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-1-[4-(methylthio)phenyl]-1-propanone",
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        ],
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      }
    },
    {
      "@value": "p-(Methylthio)isobutyrophenone",
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      "provenance": {
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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  "references": [
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  ],
  "created_from": {
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    "seed_uuid": "26093dc6-845f-44c7-b044-0c50ce35be18",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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  "classifications": {
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  ]
}

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