Consensus flow list

2,2-bis[(nonanoyloxy)methyl]butyl Nonanoate (non-preferred Name)

fo-95f2a488190f7c90

Identity

Type
MolecularComplex
CAS
126-57-8
EC
204-793-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2,2-bis[(nonanoyloxy)methyl]butyl Nonanoate (non-preferred Name)

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KDMAJIXYCNOVJB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/3C9H18O2.C6H14O3/c3*1-2-3-4-5-6-7-8-9(10)11;1-2-6(3-7,4-8)5-9/h3*2-8H2,1H3,(H,10,11);7-9H,2-5H2,1H3
IUPAC name chemrof:IUPAC_name 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, trinonanoate
Molecular formula chemrof:molecular_formula C33H62O6
Molecular mass chemrof:molecular_mass 554.853
Monoisotopic mass chemrof:monoisotopic_mass 554.45464
SMILES string chemrof:smiles_string CCC(CO)(CO)CO.CCCCCCCCC(=O)O.CCCCCCCCC(=O)O.CCCCCCCCC(=O)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=126-57-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.358 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8027038 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LYU05M4EOA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J114.966K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/31351 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27283255 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
49679404-523c-4fd4-b38d-0b0aed9ac6d1 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
38a84612-a0c3-4572-99b3-a71d9575d19b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
aafb66c3-9197-4e85-8ca7-423514f03ba9 Environmental → Air → Indoor EF 3.1 kg 4
c401ec3c-da7d-4368-bf02-edd63f0a91d1 Environmental → Air → Long-term EF 3.1 kg 0
4c0a553c-53b8-4bac-9c75-d86a622b80a8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
10c22768-f6fa-4847-9c44-47216fe487fc Environmental → Air → Unknown EF 3.1 kg 4
3d67e0bd-d455-4aec-b1a3-28598122e97e Environmental → Ground → Agricultural EF 3.1 kg 4
49ccddd3-c896-49b5-b202-8fd02d927bb2 Environmental → Ground → Non-agricultural EF 3.1 kg 4
be9b54ce-14da-4a6f-91df-1a74fc1b4571 Environmental → Ground → Unknown EF 3.1 kg 4
cdec3bde-c701-4e8c-bcde-1bb81f5a4c66 Environmental → Water → Long-term EF 3.1 kg 0
be3a34bc-4c24-4aa7-8885-f340b1c782ab Environmental → Water → Ocean EF 3.1 kg 4
57a94ee2-d109-473c-84f2-70806f8f3b38 Environmental → Water → Surface water EF 3.1 kg 4
63a1ebde-c0cd-4b2b-981f-c7b5d66f2557 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 
{
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    },
    {
      "@value": "2-Ethyl-2-[[(1-oxononyl)oxy]methyl]propane-1,3-diyl dinonan-1-oate",
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