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Methyl salicylate

fo-851932128ef5cf8c

Identity

Type
Neutral molecule
CAS
119-36-8
EC
204-317-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Methyl salicylate

Alternative labels

25

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string OSWPMRLSEDHDFF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3
IUPAC name chemrof:IUPAC_name Methyl salicylate
Molecular formula chemrof:molecular_formula C8H8O3
Molecular mass chemrof:molecular_mass 152.149
Monoisotopic mass chemrof:monoisotopic_mass 152.04734, 152.047344
SMILES string chemrof:smiles_string COC(=O)c1ccccc1O

Known URLs

38

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=119-36-8 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=90045-28-6 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31832 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.925 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.081.686 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1505 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5025659 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB09543 enrich_references.pubchem_identifier_url
drugcentral drugcentral:4245 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/4245 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8204 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL108545 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/methyl-salicylate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LAV5U5022Y enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034172 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.161.435C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.915G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.013.287D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C12305 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D01087 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C12305 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D01087 enrich_references.pubchem_identifier_url
knapsack knapsack:C00030767 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46398 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80564 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL108545 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/4133 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/21249432 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21287406 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21327960 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21404848 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21609308 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21790190 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21936953 enrich_references.chebi_xrefs
reaxys reaxys:971516 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/29787 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q407669 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methyl_salicylate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
e022aafe-28a9-4e2b-bf56-4b9e36cef144 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
63c976e9-0d86-4817-aacb-04dc1a9268c2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
917ac21b-8cca-4d9b-ab16-7f14c69f6b11 Environmental → Air → Indoor EF 3.1 kg 4
2441d620-1313-485c-9206-2b25fd7f19c8 Environmental → Air → Long-term EF 3.1 kg 0
3ba6df1c-51b6-4439-a5a5-3536f03991d2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
b468a22d-f490-4005-a1ef-22b3004e1ad6 Environmental → Air → Unknown EF 3.1 kg 4
876ae5ea-178f-4313-8dbc-642997373d6c Environmental → Ground → Agricultural EF 3.1 kg 4
33ece54d-ceb4-4e15-a46e-22ac91f84a14 Environmental → Ground → Non-agricultural EF 3.1 kg 4
a77b5ea3-513c-4f9e-a220-5ced38d54717 Environmental → Ground → Unknown EF 3.1 kg 4
07719347-31f0-48e9-be96-df64e2fc132d Environmental → Water → Long-term EF 3.1 kg 0
bfda94ca-4ea5-44f3-af55-97b712db1727 Environmental → Water → Ocean EF 3.1 kg 4
e0c6ac50-21ea-406a-8d96-a3fdcd83614d Environmental → Water → Surface water EF 3.1 kg 4
5e768e84-f919-4b53-ad4a-a6e46aaa9510 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-851932128ef5cf8c",
  "prefLabel": [
    {
      "@value": "Methyl salicylate",
      "@language": "en",
      "@lang": "en",
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      "@value": "2-(Methoxycarbonyl)phenol",
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    },
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      "@value": "2-Carbomethoxyphenol",
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    },
    {
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      "@value": "Anthrapole ND",
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      }
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      "@value": "Ben Gay",
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      }
    },
    {
      "@value": "Benzoic acid, 2-hydroxy-, methyl ester",
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    {
      "@value": "Betula oil",
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      }
    },
    {
      "@value": "Exagien",
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        ],
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      }
    },
    {
      "@value": "Flucarmit",
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gaultheria oil",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "Holly oil",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=119-36-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyl 2-hydroxybenzoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Methyl ester 2-hydroxy benzoic acid",
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        ],
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      }
    },
    {
      "@value": "Methyl ester of 2-hydroxy benzoic acid",
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        ],
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      }
    },
    {
      "@value": "Methyl o-hydroxybenzoate",
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    },
    {
      "@value": "Natural wintergreen oil",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "o-Hydroxybenzoic acid methyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=119-36-8"
        ],
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      }
    },
    {
      "@value": "Oil of wintergreen",
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      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "PredaLure",
      "@language": "en",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=119-36-8"
        ],
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    },
    {
      "@value": "Salicylic acid, methyl ester",
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    {
      "@value": "Spicewood Oil",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Sweet birch oil",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Teaberry oil",
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      }
    },
    {
      "@value": "Wintergreen oil",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H8O3"
      ],
      "attested_by": {
        "C8H8O3": [
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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        }
      ]
    },
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      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
        {
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OSWPMRLSEDHDFF-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
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