Octyl butyrate
PubChem CID: 61030
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| Compound Synonyms | Octyl butyrate, 110-39-4, Octyl butanoate, BUTANOIC ACID, OCTYL ESTER, n-Octyl butyrate, Butyric acid, octyl ester, n-Octyl n-butyrate, Caprylyl Butyrate, n-Octyl butanoate, octylbutyrate, FEMA No. 2807, Octyl butyrate (natural), UNII-5YEU4O369L, 5YEU4O369L, EINECS 203-762-4, NSC 72032, NSC-72032, OCTYL BUTYRATE [FHFI], AI3-24204, DTXSID9059387, WE(8:0/4:0), Butyric acid, octyl ester (8CI), MFCD00048939, Butanoic acid,octylester, Butyric acid n-octyl ester, SCHEMBL332746, Octyl butyrate, >=98%, FG, CAPRYLYL BUTYRATE [INCI], CHEMBL4634201, DTXCID6033162, CHEBI:89726, FEMA 2807, NSC72032, LMFA07010420, AKOS015914017, Octyl butyrate, natural (US), >=95%, AS-56577, CS-0335387, NS00013092, D95731, Q27161916, 203-762-4 |
|---|---|
| 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 | CCCCCCCCOC=O)CCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | It is used in fruit food flavouring. Octyl butanoate is found in parsnip. |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | octyl butanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohol esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Inchi Key | PWLNAUNEAKQYLH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Liquid |
| Synonyms | Butanoic acid, octyl ester, Butyric acid, octyl ester, Butyric acid, octyl ester (8CI), FEMA 2807, N-octyl butanoate, N-octyl butyrate, N-octyl n-butyrate, Octyl butanoate, Octyl butyrate, Octyl butanoic acid, Butyric acid, octyl ester (8ci), N-Octyl butanoate, N-Octyl butyrate, N-Octyl N-butyrate, Octyl butyric acid, octyl butyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octyl butyrate |
| Kingdom | Organic compounds |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| 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 |
| Inchi | InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3 |
| Smiles | CCCCCCCCOC(=O)CCC |
| 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 Abelmoschus Moschatus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070203 - 2. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10739131 - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2019.1596845 - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2019.1596845 - 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 Pastinaca Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salvia Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1419 - 8. Outgoing r'ship
FOUND_INto/from Zosima Absinthifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<371::aid-ffj919>3.0.co;2-z