Consensus flow list

Isobutyl Isobutyrate

fo-7f6491546a7c8dd4

Identity

Type
Neutral molecule
CAS
97-85-8
EC
202-612-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for Isobutyl Isobutyrate

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RXGUIWHIADMCFC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
IUPAC name chemrof:IUPAC_name Isobutyl Isobutyrate
Molecular formula chemrof:molecular_formula C8H16O2
Molecular mass chemrof:molecular_mass 144.214
Monoisotopic mass chemrof:monoisotopic_mass 144.11503
SMILES string chemrof:smiles_string CC(C)COC(=O)C(C)C

Known URLs

17

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=97-85-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:179934 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.375 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.7073.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6026612 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6538 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188433 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/isobutyl-isobutyrate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y495J99R5D enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0040252 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.223I enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA07010566 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA07010566 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4211 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7351 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2528 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q65224942 enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
e2fb7a0a-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
08a91e70-3ddc-11dd-95af-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
08a91e70-3ddc-11dd-95ae-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-95b0-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
08a91e70-3ddc-11dd-95ad-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
e2fb7a08-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Agricultural EF 3.1 kg 0
e2fb7a0b-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Non-agricultural EF 3.1 kg 0
e2fb7a0d-6555-11dd-ad8b-0800200c9a66 Environmental → Ground → Unknown EF 3.1 kg 0
e2fb7a0f-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Long-term EF 3.1 kg 0
e2fb7a0c-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Ocean EF 3.1 kg 0
e2fb7a09-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Surface water EF 3.1 kg 0
e2fb7a0e-6555-11dd-ad8b-0800200c9a66 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
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