Consensus flow list

Identity

Type
Neutral molecule
CAS
4454-05-1
EC
224-698-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-methoxy-3,4-dihydro-2h-pyran

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XCYWUZHUTJDTGS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H10O2/c1-7-6-4-2-3-5-8-6/h3,5-6H,2,4H2,1H3
IUPAC name chemrof:IUPAC_name 2-methoxy-3,4-dihydro-2h-pyran
Molecular formula chemrof:molecular_formula C6H10O2
Molecular mass chemrof:molecular_mass 114.144
Monoisotopic mass chemrof:monoisotopic_mass 114.06808
SMILES string chemrof:smiles_string COC1CCC=CO1

Known URLs

9

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=4454-05-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.022.454 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9027570 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=44974 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3181867 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QF1850DW4W enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J24.854A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91538 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27894404 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6dc8101a-83c9-4e98-93cd-e030b2dac591 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
a0cc8cf5-513d-4c4d-93c7-a6a65631fa60 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
dbb3a795-9a5a-4d9a-855a-c85321d9d7d9 Environmental → Air → Indoor EF 3.1 kg 2
2400aca6-d609-429d-b8a3-2ac38376a475 Environmental → Air → Long-term EF 3.1 kg 0
b98c41b4-6651-4356-b122-1514ef41f09b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b6b93356-400d-444a-abb1-0a1f3d1e8c93 Environmental → Air → Unknown EF 3.1 kg 2
31f299a7-e6f7-4250-8fd7-627165a0e7b5 Environmental → Ground → Agricultural EF 3.1 kg 2
17759cfc-90d4-4d3f-8d7b-5913b67d845d Environmental → Ground → Non-agricultural EF 3.1 kg 2
e98ffd21-b172-4e3c-abdd-1b086b1ba7cc Environmental → Ground → Unknown EF 3.1 kg 2
4e1c518b-74ba-4239-b845-d1e00e183074 Environmental → Water → Long-term EF 3.1 kg 0
4acabba8-f5c5-452b-9b8f-40e47a926542 Environmental → Water → Ocean EF 3.1 kg 2
5d3839e0-c71c-4da6-90b7-f2bfe8276535 Environmental → Water → Surface water EF 3.1 kg 2
179db468-b82b-4ee5-a273-963f3990b67c 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-1bae0a4d74e4a12d",
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      "@value": "2-methoxy-3,4-dihydro-2h-pyran",
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      }
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  ],
  "altLabel": [
    {
      "@value": "2,3-Dihydro-2-methoxy-4H-pyran",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methoxy-2,3-dihydro-4H-pyran",
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    },
    {
      "@value": "2-Methoxy-3,4-dihydropyran",
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    },
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