Consensus flow list

(z)-hex-3-enyl (z)-hex-3-enoate

fo-63359ee24c6988b4

Identity

Type
NeutralMolecule
CAS
61444-38-0
EC
262-797-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (z)-hex-3-enyl (z)-hex-3-enoate

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

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string UZJQQWFHPLYECS-SFECMWDFSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5-8H,3-4,9-11H2,1-2H3/b7-5-,8-6-
Isomeric SMILES string chemrof:isomeric_smiles_string CC/C=C\CCOC(=O)C/C=C\CC
IUPAC name chemrof:IUPAC_name (z)-hex-3-enyl (z)-hex-3-enoate
Molecular formula chemrof:molecular_formula C12H20O2
Molecular mass chemrof:molecular_mass 196.29
Monoisotopic mass chemrof:monoisotopic_mass 196.14633
SMILES string chemrof:smiles_string CCC=CCCOC(=O)CC=CCC

Known URLs

14

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=61444-38-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:169312 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.057.070 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.4940571.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40886441 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/cis-3-hexenyl-cis-3-hexenoate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/KNS0IV43AT enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0038270 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J208.610G enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA07010805 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA07010805 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48137 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6435882 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27282346 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
45a7fe9f-cd55-4ead-aa18-198e0ed25ec5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7f92a2f3-949f-49fc-9cca-15bb48fb994c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ea6eebfc-cfd9-46d7-8b23-12d7449ab9ca Environmental → Air → Indoor EF 3.1 kg 2
7acfd6fb-21d4-4260-bbfe-2eb69eaf78ca Environmental → Air → Long-term EF 3.1 kg 0
d606ecaa-2ae5-40e6-8296-ffb236a8d964 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1e022e80-50f8-4d4b-ad59-05c70b4e457e Environmental → Air → Unknown EF 3.1 kg 2
8253e824-f824-455d-b116-a4f8771e8fa2 Environmental → Ground → Agricultural EF 3.1 kg 2
d4067902-b94c-45a5-8074-9f8c61c81d4e Environmental → Ground → Non-agricultural EF 3.1 kg 2
1b32c952-ae04-47b5-9c59-b324ab965ecc Environmental → Ground → Unknown EF 3.1 kg 2
0d622abc-b683-4f75-9ff3-6c7f3857acc4 Environmental → Water → Long-term EF 3.1 kg 0
42254400-7bba-4b03-ac58-9712d3a5cc95 Environmental → Water → Ocean EF 3.1 kg 2
541ac8fe-6c67-4c14-9dfd-ea638442e303 Environmental → Water → Surface water EF 3.1 kg 2
1e0c5a54-6332-4504-a51e-eea5ed8a564f 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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