Heptyl butyrate
PubChem CID: 62592
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| Compound Synonyms | Heptyl butyrate, Heptyl butanoate, 5870-93-9, Butanoic acid, heptyl ester, Butyric acid, heptyl ester, FEMA No. 2549, n-Heptyl butanoate, n-Heptyl n-butyrate, EINECS 227-526-5, UNII-6YF38H29F1, BRN 1760253, DTXSID0042038, AI3-21505, 6YF38H29F1, HEPTYL BUTYRATE [FHFI], DTXCID8022038, FEMA 2549, WE(7:0/4:0), Butyric acid heptyl ester, Heptyl butyric acid, Heptyl butanoic acid, SCHEMBL128168, CHEMBL3186512, Heptyl butyrate, >=98%, FG, CHEBI:179373, Tox21_301377, LMFA07010595, MFCD00048908, AKOS015961131, NCGC00255909-01, CAS-5870-93-9, NS00012521, Q11024411, 227-526-5 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCCCOC=O)CCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in food flavouring. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptyl butanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPQHLIYIQARLQM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.293 |
| Rotatable Bond Count | 9.0 |
| State | Liquid |
| Logd | 3.562 |
| Synonyms | Butanoic acid, heptyl ester, Butyric acid, heptyl ester, FEMA 2549, Heptyl butanoate, Heptyl butyrate, N-heptyl butanoate, N-heptyl n-butyrate, Heptyl butanoic acid, N-Heptyl butanoate, N-Heptyl N-butyrate, Heptyl butyric acid, heptyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Heptyl butyrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.29 |
| 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 | -2.7950289999999987 |
| Inchi | InChI=1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3 |
| Smiles | CCCCCCCOC(=O)CCC |
| 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 |
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FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700383 - 3. Outgoing r'ship
FOUND_INto/from Caryopteris Glutinosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Nepeta Glutinosa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 7. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salvia Glutinosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Swinglea Glutinosa (Plant) Rel Props:Reference: