Isoamyl isovalerate
PubChem CID: 12613
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| Compound Synonyms | ISOAMYL ISOVALERATE, 659-70-1, Isopentyl 3-methylbutanoate, 3-Methylbutyl 3-methylbutanoate, Isopentyl isopentanoate, Solusterol, iso-Amyl isovalerate, Isopentyl isovalerate, Isoamyl valerianate, Apple essence, 3-Methylbutyl isovalerate, Butanoic acid, 3-methyl-, 3-methylbutyl ester, Isovaleric acid, isopentyl ester, Isoamyl 3-methylbutanoate, Isopentyl 3-methylbutyrate, Isoamyl 3-methylbutyrate, Isoamyl isopentanoate, Isoamyl isovalerianate, 3-Methylbutyl 3-methylbutyrate, Isopentyl alcohol, isovalerate, FEMA No. 2085, NSC 6565, Isoamyl isovalerate (natural), CCRIS 1348, EINECS 211-536-1, 16M1VA1FJY, Isovaleric Acid Isoamyl Ester, BRN 1753884, DTXSID8044757, AI3-06045, NSC-6565, 3-methylbutanoic acid 3-methylbutyl ester, DTXCID6024757, ISOAMYL ISOVALERATE [MI], CHEBI:31727, XINCECQTMHSORG-UHFFFAOYSA-, ISOAMYL ISOVALERATE [FCC], ISOAMYL ISOVALERATE [FHFI], UNII-16M1VA1FJY, isoamyl_isovalerate, MFCD00048369, iso-amyl iso-valerate, Isopentyl 3-methylbutanoate #, SCHEMBL113763, Isovaleric Acid Isopentyl Ester, CHEMBL3189076, FEMA 2085, NSC6565, Tox21_301620, WLN: 1Y1&2OV1Y1&1, LMFA07010919, AKOS015907822, (3-methyl-1-butyl) 3-methylbutanoate, Isoamyl isovalerate, >=98%, FCC, FG, NCGC00256163-01, AS-59218, CAS-659-70-1, 3-methyl-butyric acid 3-methyl-butyl ester, I0196, NS00012660, D97798, Isoamyl isovalerate, natural, >=98%, FCC, FG, A835290, Q11066025, 211-536-1 |
|---|---|
| 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 | CCCCOC=O)CCC)C)))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Constituent of banana fruit and tomatoes and alcoholic beverages e.g. cognac, cider. Flavouring agent. Isopentyl isopentanoate is found in many foods, some of which are spearmint, orange mint, garden tomato, and alcoholic beverages. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 128.0 |
| 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 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XINCECQTMHSORG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9 |
| Logs | -3.703 |
| Rotatable Bond Count | 6.0 |
| State | Liquid |
| Logd | 3.959 |
| Synonyms | 3-Methylbutanoic acid 3-methylbutyl ester, 3-Methylbutyl 3-methylbutanoate, 3-Methylbutyl 3-methylbutyrate, 3-Methylbutyl isovalerate, Apple essence, Apple oil, Butanoic acid, 3-methyl-, 3-methylbutyl ester, FEMA 2085, Iso-amyl isovalerate, Isoamyl 3-methylbutanoate, Isoamyl 3-methylbutyrate, Isoamyl isopentanoate, Isoamyl isovalerate, Isoamyl isovalerianate, Isoamyl valerianate, Isopentyl 3-methylbutanoate, Isopentyl 3-methylbutyrate, Isopentyl alcohol, isovalerate, Isopentyl isopentanoate, Isopentyl isovalerate, Isovaleric acid, isopentyl ester, Solusterol, Isopentyl isopentanoic acid, iso-Amyl isovalerate, iso-amylisovalerat, isoamyl isovaleate, isoamyl isovalerate, isopentyl isopentanoate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl isovalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| 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 | -2.4461616 |
| Inchi | InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3 |
| Smiles | CC(C)CCOC(=O)CC(C)C |
| 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 Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643687 - 14. Outgoing r'ship
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