Consensus flow list

Propanoic Acid, 2-hydroxy-, 2-ethylhexyl Ester, (2s)-

fo-737b733c2764193b

Identity

Type
Neutral molecule
CAS
186817-80-1
EC
606-097-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Propanoic Acid, 2-hydroxy-, 2-ethylhexyl Ester, (2s)-

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

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FECDACOUYKFOOP-RGURZIINSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H22O3/c1-4-6-7-10(5-2)8-14-11(13)9(3)12/h9-10,12H,4-8H2,1-3H3/t9-,10?/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCC(CC)COC(=O)[C@H](C)O
IUPAC name chemrof:IUPAC_name Propanoic Acid, 2-hydroxy-, 2-ethylhexyl Ester, (2s)-
Molecular formula chemrof:molecular_formula C11H22O3
Molecular mass chemrof:molecular_mass 202.294
Monoisotopic mass chemrof:monoisotopic_mass 202.156895
SMILES string chemrof:smiles_string CCCCC(CC)COC(=O)C(C)O

Known URLs

7

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=186817-80-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.131.499 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9042334 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/202T4MAV6Y enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.354.032B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/154073 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27253403 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b67e87f4-3505-4f0d-8e13-8404af953395 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0b0ee7fa-9eb6-46bb-9034-22579b3440b6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
029c8657-47f3-40c9-b38a-7a0df1b24fe4 Environmental → Air → Indoor EF 3.1 kg 2
b7c1c323-bd13-49e1-8880-bacf03eaa0fe Environmental → Air → Long-term EF 3.1 kg 0
239b2f20-6a8f-4416-8a7d-34521428e177 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c6172f95-d54d-4d0b-b823-a3d795fae90b Environmental → Air → Unknown EF 3.1 kg 2
03e573d6-20e9-4863-ab49-4fa7263de27c Environmental → Ground → Agricultural EF 3.1 kg 2
2e34f52f-fd6d-4fd6-9420-5a4116f17294 Environmental → Ground → Non-agricultural EF 3.1 kg 2
791077a1-290e-4123-8ee3-6e854d759522 Environmental → Ground → Unknown EF 3.1 kg 2
d98bd93f-0af1-40f5-9c62-a5ec7da470e3 Environmental → Water → Long-term EF 3.1 kg 0
79bc31dd-44f6-4a62-8462-26edf804ca56 Environmental → Water → Ocean EF 3.1 kg 2
15d04a78-355f-4c26-9b05-afd49e9c6ded Environmental → Water → Surface water EF 3.1 kg 2
1f20c718-2e99-4bad-960e-755cad98314a 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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  "altLabel": [
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      "@value": "2-Ethylhexyl (2S)-2-oxidanylpropanoate",
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