Consensus flow list

5-methylheptan-3-one

fo-9d72c13129307e47

Identity

Type
Neutral molecule
CAS
541-85-5
EC
208-793-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 5-methylheptan-3-one

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PSBKJPTZCVYXSD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name 5-methylheptan-3-one
Molecular formula chemrof:molecular_formula C8H16O
Molecular mass chemrof:molecular_mass 128.215
Monoisotopic mass chemrof:monoisotopic_mass 128.120115, 128.12012
SMILES string chemrof:smiles_string CCC(=O)CC(C)CC

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=541-85-5 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/MJ7026F0.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:195858 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.995 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1391 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.7534.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9047047 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=100734 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9RQ13D247K enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0302765 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.642E enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA12000112 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA12000112 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5501 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7822 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2271 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q20968579 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
48dabe74-675b-4c3a-9c32-cf952cc7f7f8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d31a2443-93c7-4980-b5fa-779bdb193899 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
165691e0-2f03-4ee7-8ab8-14b6632c7097 Environmental → Air → Indoor EF 3.1 kg 2
cd1a1de3-a309-46b1-85ac-d007e015dff0 Environmental → Air → Long-term EF 3.1 kg 0
42237167-5bcf-4e6d-9a78-d651b60a8e21 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7364b639-ec92-48aa-b7c8-fc2d4c655b87 Environmental → Air → Unknown EF 3.1 kg 2
9e786fe5-6c89-428c-879f-889eb3a3c3ff Environmental → Ground → Agricultural EF 3.1 kg 2
aa5127d8-7e03-4d13-8182-5fb1dad17895 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ea48fd49-6c50-4337-814c-3a63f927f529 Environmental → Ground → Unknown EF 3.1 kg 2
cbdd5b0a-cb3c-48a4-abcb-34797beaecc5 Environmental → Water → Long-term EF 3.1 kg 0
eadcc2b2-f7ea-48dd-b7d9-9ed49fca5536 Environmental → Water → Ocean EF 3.1 kg 2
39a4e4df-d0d0-4365-b520-a3dd9d86e465 Environmental → Water → Surface water EF 3.1 kg 2
852053d6-f11b-4eb4-b93e-8e7d214c6f0f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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