2-Ethyl-1,3-hexanediol
fo-94e43c172c51cf45
Identity
- Type
- Neutral molecule
- CAS
- 94-96-2
- EC
- 202-377-9
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
11- 1,3-Hexanediol, 2-ethyl-
- 2-Ethyl-1,3-dihydroxyhexane
- 2-Ethyl-1,3-hexylene glycol
- 2-Ethyl-3-propyl-1,3-propanediol
- 2-ethylhexane-1,3-diol
- 2-Ethylhexanediol
- 3-Hydroxymethyl-n-heptan-4-ol
- 6-12
- Diol-Kyowa 8
- ethohexadiol
- octylene glycol
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | RWLALWYNXFYRGW-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 2-Ethyl-1,3-hexanediol |
| Molecular formula chemrof:molecular_formula | C8H18O2 |
| Molecular mass chemrof:molecular_mass | 146.23 |
| Monoisotopic mass chemrof:monoisotopic_mass | 146.13068 |
| SMILES string chemrof:smiles_string | CCCC(O)C(CC)CO |
Known URLs
19Where 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=94-96-2 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34273 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.002.162 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4025292 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB13826 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:4774 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/4774 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3881 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1451179 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M9JGK7U88V | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.705H | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C14271 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C14271 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=154604 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C75642 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1451179 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7211 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q992192 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Etohexadiol | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| e5eb68c4-dcd2-439f-bcd2-8bae7d1c95e1 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 86ed17bc-3db3-4d8f-bb00-e125bfeb33ed | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 0ffb1c40-c9f3-4d09-ba4a-fd9e24e60ba8 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| eab0715e-166c-4569-96de-8370fd27b148 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| b09b5891-5cbd-41db-a112-60f3c886b4e0 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| abcda30f-896b-4419-9c1f-7ec2d2e94185 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 3b2c7735-43a2-4d0a-badb-d9b89d6e627c | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 86ffd255-7d9c-41e7-bfc3-49542c2795d1 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| d37c0f1e-3eb2-4254-9064-f172841067b1 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| fb4a1248-73ed-4709-ace7-1be21a8c5e7e | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| df104aec-0688-4eec-a808-8cb10fc73465 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 751c24c2-e4e0-458a-b49e-dbc3f290ef99 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| b6f5a4a2-921c-4e4b-a5c5-67755c7d01fb | 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