Consensus flow list

Identity

Type
Neutral molecule
CAS
7452-79-1
EC
231-225-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Butanoic Acid, 2-methyl-, Ethyl Ester

Alternative labels

8

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HCRBXQFHJMCTLF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
IUPAC name chemrof:IUPAC_name Butanoic Acid, 2-methyl-, Ethyl Ester
Molecular formula chemrof:molecular_formula C7H14O2
Molecular mass chemrof:molecular_mass 130.187
Monoisotopic mass chemrof:monoisotopic_mass 130.09938
SMILES string chemrof:smiles_string CCOC(=O)C(C)CC

Known URLs

35

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=7452-79-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88452 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.028.387 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3052488 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1103 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/ethyl-2-methylbutyrate enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB011877 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/L1T4AB29DS enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0033745 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J124.069B enrich_references.pubchem_identifier_url
knapsack knapsack:C00030220 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA07010506 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4151 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/24020 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1993 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/17314143 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23787728 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24661745 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29622195 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30384466 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30458270 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30539627 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30892030 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31167477 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31260121 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31606633 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31654952 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32069959 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32474932 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32535908 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32825204 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32898595 enrich_references.chebi_xrefs
reaxys reaxys:1720887 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1312568 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q1371466 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e46802b6-5ab5-4388-8b3d-c4ff578bce4e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
29428e49-fcc0-4d7d-aba8-16c35df2b195 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3080b908-c167-4f56-a909-1b76b42fc1d9 Environmental → Air → Indoor EF 3.1 kg 4
ac3ee752-ad6f-48c7-a6c7-b9e17ca548e7 Environmental → Air → Long-term EF 3.1 kg 0
f915a761-9d9a-4f84-bdb9-eee588b4b104 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
3b9c4367-eced-4b24-976d-647826fd2c64 Environmental → Air → Unknown EF 3.1 kg 4
dbe85e82-105e-4aee-8a4d-16c335167d7e Environmental → Ground → Agricultural EF 3.1 kg 4
47296570-1307-4802-ab3e-62b1f889e753 Environmental → Ground → Non-agricultural EF 3.1 kg 4
25e3284b-0089-4c5c-848c-dbe29dc41217 Environmental → Ground → Unknown EF 3.1 kg 4
073fae84-b941-4433-9d9e-293d78b8419f Environmental → Water → Long-term EF 3.1 kg 0
c2608b3a-ee09-4eb7-bf1f-5f007fae0b16 Environmental → Water → Ocean EF 3.1 kg 4
85ceb589-332b-408b-a56d-95235968c862 Environmental → Water → Surface water EF 3.1 kg 4
572d5f37-722d-47a7-b2a9-4ee96b2b8fbd Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
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  "altLabel": [
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      "@value": "2-methylbutanoic acid ethyl ester",
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