Isopropyl hexanoate
PubChem CID: 16832
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| Compound Synonyms | ISOPROPYL HEXANOATE, 2311-46-8, n-Caproic acid isopropyl ester, Isopropyl caproate, propan-2-yl hexanoate, Hexanoic acid, 1-methylethyl ester, Hexanoic acid, isopropyl ester, Isopropyl hexylate, 1-Methylethyl hexanoate, Isopropyl capronate, iso-Propyl n-hexanoate, FEMA No. 2950, UNII-84AO2UI60U, 84AO2UI60U, n-C5H11C(O)OCH(CH3)2, EINECS 219-000-9, WE(2:0(1Me)/6:0), Hexanoic Acid Isopropyl Ester, AI3-06020, FEMA 2950, DTXSID90177674, ISOPROPYL HEXANOATE [FHFI], Isopropyl hexanoate (natural), N-CAPROICACIDISOPROPYLESTER, Hexanoic acid,1-methylethyl ester, MFCD00059436, Isopropyl hexanoic acid, Isopropyl hexanoate (natural), SCHEMBL121439, DTXCID50100165, CHEBI:179876, LMFA07010676, AKOS008948028, AS-75491, CS-0188251, NS00012734, D89305, Q27269516, 219-000-9 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Present in wine grapes, strawberry, starfruit (Averrhoa carambala), blue cheeses, gruyere de comte cheese and Parmesan cheese. Flavouring ingredient. Isopropyl hexanoate is found in milk and milk products and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl hexanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSHDAORXSNJOBA-UHFFFAOYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -2.797 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.34 |
| Synonyms | 1-Methylethyl hexanoate, FEMA 2950, Hexanoic acid, 1-methylethyl ester, Hexanoic acid, isopropyl ester, Iso-propyl n-hexanoate, Isopropyl caproate, Isopropyl capronate, Isopropyl hexanoate, Isopropyl hexylate, n-C5H11C(O)OCH(CH3)2, N-caproic acid isopropyl ester, Isopropyl hexanoic acid, iso-Propyl N-hexanoate, N-C5H11C(O)OCH(CH3)2, N-Caproic acid isopropyl ester |
| Compound Name | Isopropyl hexanoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 158.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -2.2079942000000004 |
| Inchi | InChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3 |
| Smiles | CCCCCC(=O)OC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Fatty acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all