Propyl hexanoate
PubChem CID: 12293
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| Compound Synonyms | PROPYL HEXANOATE, 626-77-7, Propyl caproate, Caproic acid propyl ester, Hexanoic acid, propyl ester, n-Propyl hexanoate, Hexanoic Acid Propyl Ester, FEMA No. 2949, Propyl hexanoate (natural), propionyl hexanoate, n-Propyl n-hexanoate, UNII-30A840S94U, EINECS 210-963-0, NSC 53784, NSC-53784, 30A840S94U, 1-PROPYL N-CAPROATE, AI3-06014, DTXSID3060823, CHEBI:87365, FEMA 2949, WE(3:0/6:0), propylhexanoate, n-propyl hexanoaten, Propyl caproic acid, Propyl hexanoic acid, MFCD00053803, Caproate propyl ester, Hexanoate propyl ester, Propionyl hexanoic acid, Caproic acid propylester, caproyl acid propyl ester, SCHEMBL125719, DTXCID5043421, Propyl hexanoate, >=98%, FG, N-PROPYL HEXANOATE [FHFI], NSC53784, LMFA07010435, AKOS008948029, CS-W014332, HY-W013616, Propyl hexanoate, natural, >=95%, FG, LS-13710, DB-003611, NS00022561, P1940, D92174, Q3135041, 210-963-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCC=O)OCCC |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient. Constituent of apple, apricot, grapes, passion fruit, starfruit, mountain papaya, other fruits, cheeses and various alcoholic beverages. Propyl hexanoate is found in many foods, some of which are milk and milk products, alcoholic beverages, fruits, and pomes. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl hexanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTUIWRWYYVBCFT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.112 |
| Rotatable Bond Count | 7.0 |
| State | Liquid |
| Logd | 2.96 |
| Synonyms | Caproic acid propyl ester, FEMA 2949, Hexanoic acid, propyl ester, N-propyl hexanoate, N-propyl n-hexanoate, Propyl caproate, Propyl hexanoate, Caproyl acid propyl ester, Hexanoic acid propyl ester, N-Propyl hexanoaten, Caproate propyl ester, Hexanoate propyl ester, Propyl caproic acid, Propyl hexanoic acid, N-Propyl hexanoate, N-Propyl N-hexanoate, Propionyl hexanoic acid, propyl hexanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1608941999999995 |
| Inchi | InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 |
| Smiles | CCCCCC(=O)OCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Bothriochloa Bladhii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884814 - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 3. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360 - 4. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all