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2-methylpropanoic Acid, (2-methyl-1-oxopropyl) Ester

fo-c3bd95c7022c9568

Identity

Type
Neutral molecule
CAS
97-72-3
EC
202-603-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-methylpropanoic Acid, (2-methyl-1-oxopropyl) Ester

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LSACYLWPPQLVSM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H14O3/c1-5(2)7(9)11-8(10)6(3)4/h5-6H,1-4H3
IUPAC name chemrof:IUPAC_name 2-methylpropanoic Acid, (2-methyl-1-oxopropyl) Ester
Molecular formula chemrof:molecular_formula C8H14O3
Molecular mass chemrof:molecular_mass 158.197
Monoisotopic mass chemrof:monoisotopic_mass 158.09429, 158.094294
SMILES string chemrof:smiles_string CC(C)C(=O)OC(=O)C(C)C

Known URLs

15

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=97-72-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84261 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.367 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7026609 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1871691 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/N85A80FJDT enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0062788 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J38.161F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=125211 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7346 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2924 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/25518943 enrich_references.chebi_xrefs
reaxys reaxys:386267 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q26840869 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isobutyric_anhydride enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8ae2371d-a43f-484e-9543-5b4b38ae30ad Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6169e159-d764-4fe0-812d-3c0625e6ea5d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
005d1b2e-8e97-40ab-8f91-b3daae886624 Environmental → Air → Indoor EF 3.1 kg 4
b008c790-a5ed-41bb-a5aa-739bfd015489 Environmental → Air → Long-term EF 3.1 kg 0
deb63ffb-0cc6-4967-84bf-cc873bb38f71 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
8191614c-1a34-455d-b030-2087b8d64aad Environmental → Air → Unknown EF 3.1 kg 4
fc8d2053-442c-4993-a3a2-78995db15321 Environmental → Ground → Agricultural EF 3.1 kg 4
e2914ae9-ccdf-455b-8b7f-d2bccc1ef70f Environmental → Ground → Non-agricultural EF 3.1 kg 4
b9e65e0b-a737-4091-b036-b3adb35d27c8 Environmental → Ground → Unknown EF 3.1 kg 4
46f9f23c-fd45-4e34-b84c-812e739608b2 Environmental → Water → Long-term EF 3.1 kg 0
05ddea2a-edc8-4f6f-b8a3-93762aef6a2f Environmental → Water → Ocean EF 3.1 kg 4
02d7ec4d-f5a2-43d6-acf6-d1bc8a8e8b83 Environmental → Water → Surface water EF 3.1 kg 4
a7fe2def-6eb9-42f3-8d4f-24c7e02c0bc8 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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}

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