Consensus flow list

Dipentaerythritol Hexaesters Of Pentanoic, Heptanoic And 3,5,5 Trimethylhexanoic Acid

fo-d5dcfa0c4a069a29

Identity

Type
Neutral molecule
CAS
67762-52-1
EC
267-021-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Dipentaerythritol Hexaesters Of Pentanoic, Heptanoic And 3,5,5 Trimethylhexanoic Acid

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

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ITJIINAVMOBHSF-UHFFFAOYSA-N, WZLRYEIJALOESF-UHFFFAOYSA-R
InChI2D string chemrof:inchi2d_string InChI=1S/4C8H16O2.Ti/c4*1-3-5-8(10)7(4-2)6-9;/h4*7-8H,3-6H2,1-2H3;/q4*-2;+4/p+4, InChI=1S/C15H30O8/c1-2-3-4-13(21)23-12-15(8-19,9-20)11-22-10-14(5-16,6-17)7-18/h16-20H,2-12H2,1H3
IUPAC name chemrof:IUPAC_name [2-[[2,2-bis(hydroxymethyl)-3-oxidanyl-propoxy]methyl]-2-(hydroxymethyl)-3-oxidanyl-propyl] pentanoate, [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentanoate, pentanoic acid [3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] ester, tetrakis(2-ethylhexane-1,3-diolate);hydron;titanium(4+), valeric acid [3-hydroxy-2-[(3-hydroxy-2,2-dimethylol-propoxy)methyl]-2-methylol-propyl] ester
Molecular formula chemrof:molecular_formula C15H30O8, C32H68O8Ti
SMILES string chemrof:smiles_string CCCCC(=O)OCC(CO)(CO)COCC(CO)(CO)CO, [H+].[H+].[H+].[H+].CCCC(C(CC)C[O-])[O-].CCCC(C(CC)C[O-])[O-].CCCC(C(CC)C[O-])[O-].CCCC(C(CC)C[O-])[O-].[Ti+4]

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=67762-52-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.024.500 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.059.648 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90867321 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5492K8B3A0 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/105574 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/49822942 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
81e1f0d0-d414-4cb9-9b3e-4bbcd76eaf33 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
bcf4ec25-3322-4710-92cf-ec4b11edfa65 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
6a1b34b0-8641-4ab8-af7b-b0c7cf80a6a8 Environmental → Air → Indoor EF 3.1 kg 4
22032b1d-e590-4229-95b1-8df948a5beaf Environmental → Air → Long-term EF 3.1 kg 0
b23d4c77-a3ba-444f-a764-3d7ec9c17971 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c2dc7de8-3b6c-47b6-8c90-793909c8114e Environmental → Air → Unknown EF 3.1 kg 4
6967e037-ae02-41b3-a431-0b1ab0e0cc7a Environmental → Ground → Agricultural EF 3.1 kg 4
ab759231-a1b8-4a97-b9e5-7ccc72194fb8 Environmental → Ground → Non-agricultural EF 3.1 kg 4
08c54550-092b-4069-867f-735d54563712 Environmental → Ground → Unknown EF 3.1 kg 4
a1566d17-2fbd-43fb-a098-61062c304272 Environmental → Water → Long-term EF 3.1 kg 0
ab26bb4e-a75e-41c4-9515-cedc16d07bb9 Environmental → Water → Ocean EF 3.1 kg 4
e9082130-ed6e-4c79-9267-a97c8302dc18 Environmental → Water → Surface water EF 3.1 kg 4
e19e9bca-2e26-42ef-ab90-ec2eea90fc33 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
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