Consensus flow list

Methyl-3-methoxyacrylate

fo-83387f330c317caf

Identity

Type
Neutral molecule
CAS
5788-17-0
EC
412-900-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Methyl-3-methoxyacrylate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string AUTCCPQKLPMHDN-ONEGZZNKSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H8O3/c1-7-4-3-5(6)8-2/h3-4H,1-2H3/b4-3+
Isomeric SMILES string chemrof:isomeric_smiles_string CO/C=C/C(=O)OC
IUPAC name chemrof:IUPAC_name (E)-3-Methoxyacrylic acid methyl ester
Molecular formula chemrof:molecular_formula C5H8O3
Molecular mass chemrof:molecular_mass 116.116
Monoisotopic mass chemrof:monoisotopic_mass 116.047344
SMILES string chemrof:smiles_string COC=CC(=O)OC

Known URLs

8

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=5788-17-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.101.217 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.198.164 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.208.284 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00863617 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J211.577H enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J284.592J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5323651 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
1e95aabd-7032-4f76-8866-cf4c93f40ac8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d6461e47-8ea4-4ffd-8caf-9c523e2253e6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
93715538-bb77-4cbd-8ddd-b5d4440197b7 Environmental → Air → Indoor EF 3.1 kg 2
e3ffd43b-1d13-40a7-92cf-ea81212f227b Environmental → Air → Long-term EF 3.1 kg 0
ce786a2d-176d-47b6-bf54-2e89f7df1be4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
22215666-ccc2-4520-92e5-732753d017fe Environmental → Air → Unknown EF 3.1 kg 2
7afafcf2-c822-435f-a8a8-601b529f40af Environmental → Ground → Agricultural EF 3.1 kg 2
b8dfc16f-fc0d-4dd8-bb23-cc1b1e9b553c Environmental → Ground → Non-agricultural EF 3.1 kg 2
46a56146-f78c-4f55-a4c5-55ef84d96ef3 Environmental → Ground → Unknown EF 3.1 kg 2
3f90ff80-d0d2-4ca6-919a-b169fe5e4b14 Environmental → Water → Long-term EF 3.1 kg 0
9b43f66c-5930-450b-9b61-7a3ab47cab89 Environmental → Water → Ocean EF 3.1 kg 2
f6490bac-aab3-49ae-a073-4c47349658f1 Environmental → Water → Surface water EF 3.1 kg 2
e55b8b52-7415-4d2b-a85c-9eace2d41209 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "5788-17-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=5788-17-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=5788-17-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "412-900-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=412-900-4"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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