A Mixture Of: Trans-4-acetoxy-4-methyl-2-propyl-tetrahydro-2h-pyran; Cis-4-acetoxy-4-methyl-2-propyl-tetrahydro-2h-pyran
fo-565e81fa4fe44dbc
Identity
- Type
- Neutral molecule
- CAS
- 131766-73-9
- EC
- 412-450-9
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
5- (4-methyl-2-propyloxan-4-yl) acetate
- 2H-Pyran-4-ol, tetrahydro-4-methyl-2-propyl-, 4-acetate
- 2H-Pyran-4-ol, tetrahydro-4-methyl-2-propyl-, acetate
- 4-Acetoxy-4-methyl-2-propyltetrahydro-2H-pyran
- Clarycet
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | GURYYNWDVKXZAT-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C11H20O3/c1-4-5-10-8-11(3,6-7-13-10)14-9(2)12/h10H,4-8H2,1-3H3 |
| IUPAC name chemrof:IUPAC_name | (4-methyl-2-propyloxan-4-yl) acetate |
| Molecular formula chemrof:molecular_formula | C11H20O3 |
| Molecular mass chemrof:molecular_mass | 200.278 |
| Monoisotopic mass chemrof:monoisotopic_mass | 200.14124, 200.141244 |
| SMILES string chemrof:smiles_string | CCCC1CC(C)(OC(C)=O)CCO1 |
Known URLs
11Where 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=131766-73-9 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:174007 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.101.178 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.131.636 | enrich_references.pubchem_identifier_url |
| ChemSpider | https://www.chemspider.com/Chemical-Structure.23349556.html | enrich_references.chebi_xrefs |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID80888944 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0036029 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.052.278J | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=47159 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/57483300 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q82868722 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 9c198706-19af-4164-a85d-bb85399a2fe2 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 4932087f-ef28-4f40-98c3-f3f853fa6cf8 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| c2a6d9cc-b92e-4737-88bc-e9dd53db1bc7 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 8ab5397a-6768-4439-b114-909552121e93 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| b7db2cbd-cc1a-42ab-b645-06e48095d54d | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 803c80b9-3129-4b98-94d7-a07effd7b082 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 4e8b354e-6cd3-4d7e-a978-6676a9d82a72 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 1875a2b7-2afe-43a0-8708-4a248798f511 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| fabbe79f-c9b6-40ee-8136-916af7863a56 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| bacadc18-a3ed-4a67-b7de-7147ed9b37a1 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 3249f5b2-354a-4eec-853d-f4740dcdd845 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 9aa64273-718e-4404-bdd3-caf81c3fe339 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 88738984-a303-417b-ab46-a37713fa9d2e | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 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