Octane
fo-42175612fb15f8a2
Identity
- Type
- Neutral molecule
- CAS
- 111-65-9
- EC
- 203-892-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
3- CH3-[CH2]6-CH3
- n-Oktan
- Oktan
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | TVMXDCGIABBOFY-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | Octane |
| Molecular formula chemrof:molecular_formula | C8H18 |
| Molecular mass chemrof:molecular_mass | 114.232 |
| Monoisotopic mass chemrof:monoisotopic_mass | 114.14085, 114.140851 |
| SMILES string chemrof:smiles_string | CCCCCCCC |
Known URLs
30Where 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=111-65-9 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=9065-92-3 | enrich_references.pubchem_identifier_url |
| cdc.gov | https://www.cdc.gov/niosh-rtecs/RG802C80.html | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17590 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.003.539 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.112.894 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0933 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0026882 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB02440 | enrich_references.chebi_xrefs |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9822 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL134886 | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:82412 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X1RV0B2FJV | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0001485 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.709C | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C01387 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C01387 | enrich_references.pubchem_identifier_url |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMFA11000002 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMFA11000002 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=4707 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-148 | enrich_references.chebi_xrefs |
| pdb-ccd | pdb-ccd:OCT | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/356 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#1262 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11255151 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24354334 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1696875 | enrich_references.chebi_xrefs |
| umbbd.compound | umbbd.compound:c0044 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q150681 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Octane | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| fe0acd60-3ddc-11dd-aa24-0050c2490048 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 5 |
| fe0acd60-3ddc-11dd-aa22-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 5 |
| 5b289cd0-d1a9-4567-b52f-22efb9003d11 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-9735-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 1 |
| fe0acd60-3ddc-11dd-aa23-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 5 |
| 08a91e70-3ddc-11dd-9734-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 5 |
| f2152345-6555-11dd-ad8b-0800200c9a66 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| f2152346-6555-11dd-ad8b-0800200c9a66 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| f2152347-6555-11dd-ad8b-0800200c9a66 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-aa26-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-aa28-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-aa25-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-aa27-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
{
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}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works