Consensus flow list

Identity

Type
Neutral molecule
CAS
82654-98-6
EC
444-010-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4-(butoxymethyl)-2-methoxyphenol

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VLDFMKOUUQYFGF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3
IUPAC name chemrof:IUPAC_name 4-(butoxymethyl)-2-methoxy-phenol, 4-(butoxymethyl)-2-methoxyphenol
Molecular formula chemrof:molecular_formula C12H18O3
Molecular mass chemrof:molecular_mass 210.273
Monoisotopic mass chemrof:monoisotopic_mass 210.125594
SMILES string chemrof:smiles_string CCCCOCC1=CC(=C(C=C1)O)OC

Known URLs

13

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=82654-98-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.103.929 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.128.708 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2072881 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB11299 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/vanillyl-butyl-ether enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/S2ULN37C9R enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0037642 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.915C enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=47858 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5084146 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1313189 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27288504 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
db91d299-41cc-45d9-9768-756f786516f0 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
dc568508-2919-406b-92cf-47bf9652c89c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d38fbdc3-a04e-423e-8f88-48672f5b8eb5 Environmental → Air → Indoor EF 3.1 kg 4
7a6a37cf-9579-4e35-a220-120730145fb3 Environmental → Air → Long-term EF 3.1 kg 0
7e29f86b-829a-4153-999b-cb3b8a511820 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
8c870a95-ec25-413e-bfd9-cd8d502f91e1 Environmental → Air → Unknown EF 3.1 kg 4
8e439d9d-2695-487a-9fef-7413ab0afac2 Environmental → Ground → Agricultural EF 3.1 kg 4
9a8e2826-07c2-42b9-8c83-d7b5ec37a8ed Environmental → Ground → Non-agricultural EF 3.1 kg 4
4b9b4efd-5d2a-4853-a14a-bcc6bea2b2c6 Environmental → Ground → Unknown EF 3.1 kg 4
0fd0784f-ae6c-4086-8dd7-ef568bd655a4 Environmental → Water → Long-term EF 3.1 kg 0
64779802-af77-4abc-8ca6-25048f9ab6ae Environmental → Water → Ocean EF 3.1 kg 4
2183e63e-d189-461d-bcd9-56478a42ddfc Environmental → Water → Surface water EF 3.1 kg 4
049cd914-89bd-4868-aedc-231cb34a59bd Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-137c40bba46d4868",
  "prefLabel": [
    {
      "@value": "4-(butoxymethyl)-2-methoxyphenol",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Hotact VBE",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 4-(butoxymethyl)-2-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "Sensehot",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vanillyl alcohol butyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vanillyl alcohol n-butyl ether",
      "@language": "en",
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      "provenance": {
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      }
    },
    {
      "@value": "Vanillyl butyl ether",
      "@language": "en",
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}

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