Consensus flow list

3,5,5-trimethylhexanal

fo-a95d2da2f8f894b2

Identity

Type
Neutral molecule
CAS
5435-64-3
EC
226-603-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3,5,5-trimethylhexanal

Alternative labels

2

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WTPYRCJDOZVZON-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
IUPAC name chemrof:IUPAC_name 3,5,5-trimethylhexanal
Molecular formula chemrof:molecular_formula C9H18O
Molecular mass chemrof:molecular_mass 142.242
Monoisotopic mass chemrof:monoisotopic_mass 142.135765, 142.13577
SMILES string chemrof:smiles_string CC(CC=O)CC(C)(C)C

Known URLs

14

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=5435-64-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:179602 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.024.184 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.20276.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6047107 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=21482 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185108 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/355-trimethylhexanal enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U62H30BXPJ enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031730 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J64.760H enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=45064 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/21574 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27290734 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5e53fd65-3b2c-4445-999a-93f8ed4972cb Environmental → Air → Aircraft cruise height EF 3.1 kg 4
40c16428-3d67-4cf5-bf36-5a619ff35d6f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
753612c7-49a3-40fc-9904-5443818d4f42 Environmental → Air → Indoor EF 3.1 kg 4
c7a735e7-f9d3-4c16-820a-d89f5c93c238 Environmental → Air → Long-term EF 3.1 kg 0
a0450738-af38-453c-b610-8c6a7aefc4b0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
0cf5bb53-e8ef-46a1-ac9e-482660ae95b5 Environmental → Air → Unknown EF 3.1 kg 4
1612c45a-31ce-4705-8fd1-fa3fab2d069d Environmental → Ground → Agricultural EF 3.1 kg 4
8968e2ce-28e4-4b19-b007-a5af873afd21 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d113fe49-3ba3-41b4-a1c0-e05c59b5d142 Environmental → Ground → Unknown EF 3.1 kg 4
66b9f15f-a0df-4825-b267-d2de6fdcab06 Environmental → Water → Long-term EF 3.1 kg 0
b8e54b39-11e2-4c6a-86e3-e1c715b0e8ec Environmental → Water → Ocean EF 3.1 kg 4
23223086-0a91-4195-9607-1ea28bddf58b Environmental → Water → Surface water EF 3.1 kg 4
63b5b5b4-16f9-4b01-be7e-72821d99afce 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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