Consensus flow list

Identity

Type
Neutral molecule
CAS
79-20-9
EC
201-185-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Methyl Acetate

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KXKVLQRXCPHEJC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
IUPAC name chemrof:IUPAC_name Methyl Acetate
Molecular formula chemrof:molecular_formula C3H6O2
Molecular mass chemrof:molecular_mass 74.079
Monoisotopic mass chemrof:monoisotopic_mass 74.036779, 74.03678
SMILES string chemrof:smiles_string COC(C)=O

Known URLs

27

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=79-20-9 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/AI8ADAE0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:77700 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.078 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0507 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4021767 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=405071 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL14079 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/methyl-acetate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/W684QT396F enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031523 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.965H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C17530 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C17530 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44925 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=METHYL-ACETATE enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6584 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1231 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/1323358 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14168434 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22869894 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23340101 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23602747 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23862653 enrich_references.chebi_xrefs
reaxys reaxys:1736662 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q414189 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methyl_acetate enrich_references.chebi_xrefs

Elementary flows

15
Flow Context Source Unit CFs
e2fb04d1-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 5
08a91e70-3ddc-11dd-9692-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 5
b214b676-af7a-4352-866a-3da1ede4a241 Environmental → Air → Indoor EF 3.1 kg 4
08a91e70-3ddc-11dd-9691-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 1
08a91e70-3ddc-11dd-9693-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 5
08a91e70-3ddc-11dd-9690-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 5
e2fb04cf-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 4
e2fb04d2-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 4
e2fb04d4-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 4
e2fb04d6-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
e2fb04d3-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 4
68fba64a143550015f8275ab50c2db0f2958c024 Environmental → Water → River bafu algorithm addition kg 0
e2fb04d0-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 4
c5ffd9380e1e8d268ef0c04dd89167efc6815d52 Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
e2fb04d5-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
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  ],
  "altLabel": [
    {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetic acid, methyl ester",
      "@language": "en",
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    },
    {
      "@value": "CH3CO2CH3",
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