Isoamyl acetate
PubChem CID: 31276
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| Compound Synonyms | ISOAMYL ACETATE, 3-Methylbutyl acetate, 123-92-2, Isopentyl acetate, Isopentyl ethanoate, Isoamyl ethanoate, 3-Methylbutyl ethanoate, Iso-amyl acetate, 3-Methyl-1-butyl acetate, Amylacetic ester, I-Amyl acetate, 3-Methyl-1-butanol acetate, Isopentyl alcohol, acetate, 2-Methylbutyl ethanoate, 1-Butanol, 3-methyl-, acetate, Acetic acid, isopentyl ester, Amyl acetate, common, Acetic acid, 3-methylbutyl ester, 3-Methyl-1-butanol, acetate, Acetic acid 3-methylbutyl ester, beta-Methylbutyl acetate, 1-Butanol, 3-methyl-, 1-acetate, FEMA No. 2055, FEMA Number 2055, Isoamyl acetate (natural), NSC 9260, Isoamyl alcohol acetate, Isoamylacetat, Isoamylazetat, CCRIS 6051, HSDB 1818, Isoamylester kyseliny octove, acetate d'isoamyle, 3-methyl-but-1-yl acetate, EINECS 204-662-3, MFCD00008946, acetate d'isopentyle, BRN 1744750, 3-Methyl-1-butanol 1-acetate, DTXSID9025453, CHEBI:31725, AI3-00576, NSC-9260, Acetic acid 3-methyl-1-butyl ester, beta-Methyl butyl acetate, acetate de 3-methylbutyle, UNII-Z135787824, Acetic Acid Isoamyl Ester, CH3C(O)O(CH2)2CH(CH3)2, 3-Methyl-1-butanyl acetate, DTXCID005453, 3-Methyl butyl ester acetic acid, EC 204-662-3, Acetic Acid 3-Methyl-Butyl Ester, 4-02-00-00157 (Beilstein Handbook Reference), Z135787824, isopentylacetate, CAS-123-92-2, Isoamylester kyseliny octove [Czech], i-pentylacetate, Iso Amyl Acetate, Amyl acetate ester, 3-Methylbutyl ester of acetic acid, Iso Pentyl Acetate, Tri Iso Amyl Acetate, Acetic acid, isoamyl ester, Isopentyl ester acetic acid, .beta.-Methyl butyl acetate, In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal, SCHEMBL27086, ISOAMYL ACETATE [MI], MLS002454411, CHEMBL42013, ISOAMYL ACETATE [FCC], ISOAMYL ACETATE [FHFI], ISOAMYL ACETATE [HSDB], QSPL 103, acetic acid-3-methylbutyl ester, FEMA 2055, ISOAMYL ACETATE [WHO-DD], NSC9260, Isopentyl acetate, LR, >=95%, HMS2270G21, WLN: 1Y1 & 2OV1, Jargonelle pear essence (Salt/Mix), Tox21_201257, Tox21_300373, STL280371, Isopentyl acetate, analytical standard, AKOS000269068, Isoamyl acetate, >=95%, FCC, FG, Isopentyl acetate, anhydrous, >=99%, Isopentyl acetate, reagent grade, 98%, NCGC00091500-01, NCGC00091500-02, NCGC00091500-03, NCGC00254385-01, NCGC00258809-01, BS-19548, FI159266, SMR001253743, A0033, A0264, NS00010166, Isoamyl acetate, natural, >=97%, FCC, FG, Isopentyl acetate, SAJ first grade, >=93.0%, Isopentyl acetate, SAJ special grade, >=98.0%, A805166, Q221307, Isopentyl acetate, 99%, cont. ca 10% other isomers, Flavor and Extract Manufacturers' Association No. 2055, Isoamyl acetate, natural, 70% isoamyl acetate basis, >=97%, 204-662-3, In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n-for normal |
|---|---|
| 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)C)))))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in many fruit aromas, especies banana. It is used in banana flavouring Isoamyl acetate has a strong odor (similar to Juicy Fruit or a pear drop) which is also described as similar to both banana and pear. Banana oil is a term that is applied either to pure isoamyl acetate or to flavorings that are mixtures of isoamyl acetate, amyl acetate, nitrocellulose and other flavors. Pear oil commonly refers to a solution of isoamyl acetate in ethanol that is used as an artificial flavor., Isoamyl acetate, also known as isopentyl acetate, is an organic compound that is the ester formed from isoamyl alcohol and acetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Isopentyl acetate is found in many foods, some of which are fruits, papaya, black elderberry, and apple. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P15917, O75496, P27695 |
| Iupac Name | 3-methylbutyl acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLFHJEHSLIIPHL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.651 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 1.965 |
| Synonyms | 1-Butanol, 3-methyl-, 1-acetate, 1-Butanol, 3-methyl-, acetate, 3-Methyl butyl ester acetic acid, 3-Methyl-1-butanol acetate, 3-Methyl-1-butanol acetic acid, 3-Methyl-1-butanol, acetate, 3-Methyl-1-butanyl acetate, 3-Methyl-1-butyl acetate, 3-Methyl-1-butyl acetic acid, 3-Methyl-but-1-yl acetate, 3-Methyl-but-1-yl acetic acid, 3-Methylbutyl acetate, 3-Methylbutyl ethanoate, 3-Methylbutyl ethanoic acid, Acetate d'isoamyle, Acetate d'isopentyle, Acetate de 3-methylbutyle, Acetate, 3-methylbutyl ester, Acetate, isopentyl ester, Acetic acid d'isoamyle, Acetic acid d'isopentyle, Acetic acid de 3-methylbutyle, Acetic acid, 3-methylbutyl ester, Acetic acid, isopentyl ester, Amylacetic ester, b-Methyl butyl acetate, b-Methyl butyl acetic acid, beta-Methyl butyl acetate, beta-Methyl butyl acetic acid, CH3C(O)O(CH2)2CH(CH3)2, FEMA 2055, I-Amyl acetate, I-amyl acetic acid, Isoamyl acetate, Isoamyl acetic acid, Isoamyl acetate, Isoamyl ethanoate, Isoamyl ethanoic acid, Isoamylacetat, Isoamylazetat, Isopentyl acetate, Isopentyl acetic acid, Isopentyl ethanoate, Isopentyl ethanoic acid, β-methyl butyl acetate, β-methyl butyl acetic acid, CH3C(O)O(CH2)2ch(CH3)2, I-amyl acetate, 3-Methylbutyl acetic acid, Β-methyl butyl acetate, Β-methyl butyl acetic acid, Isopentylacetate, Isoamyl acetic acid, 3-methyl-butyl-acetate, 3-methylbutyl acetate, iso-amyl acetate, isoamyl acetate, isopentyl acetate |
| Substituent Name | Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Isoamyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| 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 | -1.8006594 |
| Inchi | InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 |
| Smiles | CC(C)CCOC(=O)C |
| Nring | 0.0 |
| 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 |
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