Octyl formate
PubChem CID: 8176
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| Compound Synonyms | Octyl formate, 112-32-3, n-Octyl formate, FORMIC ACID, OCTYL ESTER, Octyl methanoate, n-Octyl methanoate, Octyl alcohol, formate, formic acid octyl ester, 1-Octyl formate, Octyl formiate, FEMA No. 2809, UNII-2XZ47CUU7G, EINECS 203-959-5, 2XZ47CUU7G, NSC 404473, BRN 1755259, Octyl alcohol, formate (6CI), NSC-404473, OCTYL FORMATE [FCC], N-OCTYL FORMATE [FHFI], DTXSID4059417, CHEBI:87496, FEMA 2809, Octyl formic acid, N- octyl formate, 1- octyl formate, Octyl methanoic acid, MFCD00046147, N-Octyl formic acid, Formic acid, octylester, SCHEMBL79532, DTXCID5033258, Octyl formate, >=97%, FCC, LMFA07010980, NSC404473, AKOS024437507, AS-85238, DB-041076, NS00013093, E79227, Q3077502, 203-959-5 |
|---|---|
| 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 | CCCCCCCCOC=O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Fatty acyls |
| Description | Octyl formate is a fragrance and flavouring ingredient. It is found in Scotch spearmint oil and grilled or roast beef. It is also found in herbs and spices. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 81.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octyl formate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVBRYQRTMPHARE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.147 |
| Rotatable Bond Count | 8.0 |
| State | Liquid |
| Logd | 2.727 |
| Synonyms | 1-Octyl formate, FEMA 2809, Formic acid, octyl ester, N-octyl formate, N-octyl methanoate, Octyl alcohol, formate, Octyl alcohol, formate (6CI), Octyl formate, Octyl formiate, Octyl methanoate, N-Octyl formate, N-Octyl formic acid, Octyl methanoic acid, Octyl formic acid, N-Octyl methanoate, Octyl alcohol, formate (6ci), octyl formate, octyl formate* |
| Esol Class | Soluble |
| Functional Groups | COC=O |
| Compound Name | Octyl formate |
| 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 | -2.5295941999999996 |
| Inchi | InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3 |
| Smiles | CCCCCCCCOC=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohol esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700468 - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700446 - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643503 - 4. Outgoing r'ship
FOUND_INto/from Pistacia Terebinthus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699121 - 5. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1682 - 6. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all