Consensus flow list

Identity

Type
Neutral molecule
CAS
116-02-9
EC
204-122-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3,3,5-trimethylcyclohexanol

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BRRVXFOKWJKTGG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name 3,3,5-trimethylcyclohexanol
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 CC1CC(O)CC(C)(C)C1

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=116-02-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59065 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.748 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.075 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9041815 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4008 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186608 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/355-trimethylcyclohexanol enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0029557 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J46.555K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43902 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8298 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/3768035 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6681959 enrich_references.chebi_xrefs
reaxys reaxys:2203314 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27126431 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/3,3,5-Trimethylcyclohexanol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7a4502cd-7278-4124-89d6-65a3ac6e6a0a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b7a79f48-594d-4b46-93e1-e51a8cb01d9d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
36148ea7-b0e9-4f09-8205-6e2a3db19bb6 Environmental → Air → Indoor EF 3.1 kg 2
92fe206e-73f6-444b-b7f5-18ee2ed64550 Environmental → Air → Long-term EF 3.1 kg 0
01fef968-1091-461a-8672-a63907eb4cb3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9fa4a52f-aefe-4156-85be-c28b8b954039 Environmental → Air → Unknown EF 3.1 kg 2
ccc41051-3127-4585-af5f-acfb770d41b8 Environmental → Ground → Agricultural EF 3.1 kg 2
a4f5f7ca-eeb0-41b0-9687-011a6986de57 Environmental → Ground → Non-agricultural EF 3.1 kg 2
b097d98e-907e-45e4-b2e4-d7db7f6eeddd Environmental → Ground → Unknown EF 3.1 kg 2
fe093111-2969-4e2e-be44-f7f5cc5f57b9 Environmental → Water → Long-term EF 3.1 kg 0
2c84d72b-d5a1-4b3d-bfcc-616f8d834ecf Environmental → Water → Ocean EF 3.1 kg 2
fb4acbe0-8336-40a5-ab4e-671d2d7f1831 Environmental → Water → Surface water EF 3.1 kg 2
19f8ae8f-2727-471c-a852-3d5723c0ac80 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
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  "altLabel": [
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      "@value": "1-Methyl-3-dimethyl-cyclohexanol-5",
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    },
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