Consensus flow list

3-methyl-4-oxobut-2-en-1-yl Acetate

fo-44026f66374e775d

Identity

Type
Neutral molecule
CAS
26586-02-7
EC
247-825-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3-methyl-4-oxobut-2-en-1-yl Acetate

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

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LPDDKAJRWGPGSI-ZZXKWVIFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H10O3/c1-6(5-8)3-4-10-7(2)9/h3,5H,4H2,1-2H3/b6-3+
Isomeric SMILES string chemrof:isomeric_smiles_string CC(=O)OC/C=C(\C)C=O
IUPAC name chemrof:IUPAC_name (2E)-4-(Acetyloxy)-2-methyl-2-butenal
Molecular formula chemrof:molecular_formula C7H10O3
Molecular mass chemrof:molecular_mass 142.154
Monoisotopic mass chemrof:monoisotopic_mass 142.062994
SMILES string chemrof:smiles_string CC(=O)OCC=C(C)C=O

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=26586-02-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.035.430 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.043.463 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID201031492 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J227.231H enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J248.979A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6365337 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76324381 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e029e70e-ef9f-4d9a-a05a-2cb3ef1d7380 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
76f5c44c-7c07-4972-8ef8-65d44e205fa3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
168bbec1-3f87-4a53-b11a-42e81d9a32bd Environmental → Air → Indoor EF 3.1 kg 2
a305a574-d633-438d-9be7-973fc00eb512 Environmental → Air → Long-term EF 3.1 kg 0
b2ba8df9-b367-4151-899d-253e5d63feca Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
379e457f-3cd2-455f-b774-ca3f941865bf Environmental → Air → Unknown EF 3.1 kg 2
039eaaa6-ccbe-47a4-bf80-d39053e42cfa Environmental → Ground → Agricultural EF 3.1 kg 2
a5d58e1f-84f7-4835-9ba1-4c35bb6a10fd Environmental → Ground → Non-agricultural EF 3.1 kg 2
12a6a013-cf37-4634-aa48-82a991969463 Environmental → Ground → Unknown EF 3.1 kg 2
68254f4b-3300-4f0a-8b6d-5ec9fe8ea69a Environmental → Water → Long-term EF 3.1 kg 0
19673475-75ec-4854-a77b-46865aee9e3e Environmental → Water → Ocean EF 3.1 kg 2
3df711b7-c9ab-42d9-a61e-2d1306066419 Environmental → Water → Surface water EF 3.1 kg 2
a0e29417-7ff1-4b1c-9480-bea66384dc04 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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    },
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