Consensus flow list

Hex-3-en-1-yl Salicylate

fo-3991b3051febf2ff

Identity

Type
Neutral molecule
CAS
65405-77-8
EC
265-745-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Hex-3-en-1-yl Salicylate

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

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IEPWIPZLLIOZLU-ARJAWSKDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-
Isomeric SMILES string chemrof:isomeric_smiles_string CC/C=C\CCOC(=O)c1ccccc1O
IUPAC name chemrof:IUPAC_name (Z)-3-Hexen-1-yl salicylate
Molecular formula chemrof:molecular_formula C13H16O3
Molecular mass chemrof:molecular_mass 220.268
Monoisotopic mass chemrof:monoisotopic_mass 220.109944
SMILES string chemrof:smiles_string CCC=CCCOC(=O)c1ccccc1O

Known URLs

10

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=65405-77-8 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88833 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.059.751 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8037750 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1897308 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0061942 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J76.332B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=125270 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5371102 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27160820 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6590a8d2-5e53-4c0c-b575-84d29a1d5b3f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
08ade96b-43ff-453f-9e8f-2c227d85a48d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d84c8472-8208-4332-a041-a7efc05909e1 Environmental → Air → Indoor EF 3.1 kg 4
b9c2e943-8b69-42cd-9d3a-af8c24ac6517 Environmental → Air → Long-term EF 3.1 kg 0
3eeae128-da65-4e1b-b2f2-60e1368a775a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
5e2607c7-2737-4dc0-b6f6-90eb5e9bbf3c Environmental → Air → Unknown EF 3.1 kg 4
86c95d29-8716-4b34-b1f1-f056d3a826a0 Environmental → Ground → Agricultural EF 3.1 kg 4
be6e0e3d-c88e-4375-ae1d-7c68b265e429 Environmental → Ground → Non-agricultural EF 3.1 kg 4
09b66458-573f-47f6-b9df-1fd9469f599a Environmental → Ground → Unknown EF 3.1 kg 4
da304912-cd78-4a16-bf54-050e1fea4f13 Environmental → Water → Long-term EF 3.1 kg 0
963be682-44ef-459f-8357-535987121a6f Environmental → Water → Ocean EF 3.1 kg 4
aa78031f-8657-4ae9-bf40-ad823a31e246 Environmental → Water → Surface water EF 3.1 kg 4
ec9ad149-7abd-4eb0-bfde-306972196e7c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-3991b3051febf2ff",
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  ],
  "altLabel": [
    {
      "@value": "(3Z)-Hexenyl salicylate",
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