Consensus flow list

3,5,5-Trimethyl-1-hexanol

fo-9c8b1e268945f730

Identity

Type
Neutral molecule
CAS
3452-97-9
EC
222-376-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 3,5,5-Trimethyl-1-hexanol

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BODRLKRKPXBDBN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
IUPAC name chemrof:IUPAC_name 3,5,5-Trimethyl-1-hexanol
Molecular formula chemrof:molecular_formula C9H20O
Molecular mass chemrof:molecular_mass 144.258
Monoisotopic mass chemrof:monoisotopic_mass 144.151415, 144.15142
SMILES string chemrof:smiles_string CC(CCO)CC(C)(C)C

Known URLs

19

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=3452-97-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:178388 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.020.343 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0608 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.17881.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7029661 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=83151 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=97226 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187919 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/355-trimethyl-1-hexanol enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/O5KUD6I57K enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031198 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J142.877B enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA05000625 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA05000625 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44744 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18938 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q2091382 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/3,5,5-Trimethyl-hexan-1-ol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ecf6ee74-c6fa-4245-8dee-8f3d2ee72cc3 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
65eec220-6f13-4173-9df3-ec8a01246596 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8de891d1-4b8b-44d2-bdc7-ee5f48736cea Environmental → Air → Indoor EF 3.1 kg 4
3494821e-3938-49d3-8772-a0d129c420a9 Environmental → Air → Long-term EF 3.1 kg 0
0576c93a-8756-4fb2-884c-58faf2c73959 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
44eebead-5c20-4ed4-a822-b6d38edba6f1 Environmental → Air → Unknown EF 3.1 kg 4
ff06362b-1bef-411c-ad86-6b2b96f9e2bf Environmental → Ground → Agricultural EF 3.1 kg 4
25b82c2f-2126-4473-82b9-031cc408393c Environmental → Ground → Non-agricultural EF 3.1 kg 4
55e850ab-ecab-41f7-833a-a853dfec607f Environmental → Ground → Unknown EF 3.1 kg 4
3540a043-4eb5-49ce-9668-8188830076be Environmental → Water → Long-term EF 3.1 kg 0
cb5b132c-3b7b-446e-aac2-837996d36cff Environmental → Water → Ocean EF 3.1 kg 4
41ce5794-b700-4ee0-8a4e-aee6f112f855 Environmental → Water → Surface water EF 3.1 kg 4
f883a4cc-e088-48d3-a8af-c850e0b3af2f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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