Isoamyl isobutyrate
PubChem CID: 519786
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| Compound Synonyms | Isoamyl isobutyrate, Isopentyl isobutyrate, 2050-01-3, Propanoic acid, 2-methyl-, 3-methylbutyl ester, 3-Methylbutyl 2-methylpropanoate, 3-Methylbutyl isobutyrate, Isoamyl isobutanoate, Isoamyl 2-methylpropanoate, Isobutyric acid, isopentyl ester, Isopentyl 2-methylpropanoate, 3-Methyl-1-butyl isobutyrate, Isopentyl alcohol, isobutyrate, RF0ZT103EG, FEMA No. 3507, Isopentyl isobutanoate, DTXSID0062131, 3-Methylbutyl 2-methylpropionate, CHEBI:87537, ISOAMYL ISOBUTYRATE [FCC], EINECS 218-078-1, Isobutyric Acid Isoamyl Ester, WE(4:0(3Me)/3:0(2Me)), 3-Methylbutyl 2-methylpropanoate (natural), AI3-33583, 3-METHYLBUTYL 2-METHYLPROPANOATE [FHFI], iso-Amyl iso-butyrate, MFCD00053719, Iso Amyl Iso Butyrate, UNII-RF0ZT103EG, Isoamyl 2-methyl propanoate, SCHEMBL351059, Isopentyl 2-methylpropanoate #, DTXCID3036311, FEMA 3507, Isoamyl isobutyrate, >=98%, FG, LMFA07010572, AKOS015907978, Isoamyl isobutyrate, natural, 98%, FG, AS-14782, CS-0128834, I0676, NS00046456, E81487, Q27159709, Z212702362, 218-078-1 |
|---|---|
| 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 | CCCCOC=O)CC)C))))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring ingredient |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 117.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFTGLSWXJMRZNB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.446 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.49 |
| Synonyms | 3-Methylbutyl 2-methylpropanoate, 3-methylbutyl isobutyrate, FEMA 3507, Isoamyl isobutanoate, Isoamyl isobutyrate, Isobutyric acid, isopentyl ester, Isopentyl 2-methylpropanoate, Isopentyl isobutanoate, Propanoic acid, 2-methyl-, 3-methylbutyl ester, Isoamyl 2-methylpropanoate, Isopentyl isobutyrate, Isoamyl 2-methylpropanoic acid, Isopentyl 2-methylpropanoic acid, Isopentyl isobutyric acid, 3-Methylbutyl 2-methylpropanoic acid, 3-Methylbutyl isobutyrate, 3-Methylbutyl 2-methylpropionic acid, (syn_iso-amyl iso-butyrate), 3-methylbutyl 2-methylpropanoate, iso-amyl-isobutyrate*, isoamyl isobutyrate, isopentyl isobutyrate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl isobutyrate |
| 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 | -2.2865942 |
| Inchi | InChI=1S/C9H18O2/c1-7(2)5-6-11-9(10)8(3)4/h7-8H,5-6H2,1-4H3 |
| Smiles | CC(C)CCOC(=O)C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 2. Outgoing r'ship
FOUND_INto/from Callistemon Citrinus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9712233 - 3. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712073 - 5. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698798 - 6. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Urophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700087 - 8. Outgoing r'ship
FOUND_INto/from Heracleum Candolleanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699304 - 9. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lippia Alba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1486232 - 12. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644129 - 13. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all