Isoamyl formate
PubChem CID: 8052
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| Compound Synonyms | Isopentyl formate, ISOAMYL FORMATE, 110-45-2, 3-Methylbutyl formate, Isoamyl methanoate, Isopentyl methanoate, Isopentyl alcohol, formate, 1-Butanol, 3-methyl-, formate, Formic acid, isopentyl ester, 3-Methyl-1-butyl formate, FEMA No. 2069, Formic Acid Isoamyl Ester, iso-Amyl Formate, NSC 6530, EINECS 203-769-2, BRN 1739893, 3-Methyl-1-butanol 1-formate, UNII-50L53EN043, AI3-15291, NSC-6530, 1-Butanol, 3-methyl-, 1-formate, 50L53EN043, ISOAMYL FORMATE [MI], ISOAMYL FORMATE [FCC], ISOAMYL FORMATE [FHFI], CHEBI:31726, DTXSID00861734, FORMIC ACID, 3-METHYLBUTYL ESTER, WE(4:1(2)(3Me)/1:0), Isoamylformiat, 1-Butanol, formate, MFCD00021049, Isopentyl formic acid, Isoamyl methanoic acid, 2-methyl butyl formate, Isopentyl methanoic acid, Formate, isopentyl ester, 3-Methylbutyl formic acid, formic acid isopentyl ester, SCHEMBL93241, Isopentyl formate, >=95.0%, 3-Methyl-2-butenyl formic acid, Isoamyl formate, >=97%, FG, WLN: VHO2Y1 & 1, DTXCID40810620, NSC6530, LMFA07010575, AKOS008996496, F0054, NS00012656, Q15726046 |
|---|---|
| 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 | O=COCCCC)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | It is used in plum food flavouring. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl formate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Inchi Key | XKYICAQFSCFURC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Synonyms | 1-Butanol, 3-methyl-, 1-formate, 1-Butanol, 3-methyl-, formate, 3-Methyl-1-butyl formate, 3-Methylbutyl formate, Formate, isopentyl ester, Formic acid, isopentyl ester, Isoamyl formate, Isoamyl formic acid, Isoamyl methanoate, Isoamyl methanoic acid, Isopentyl alcohol, formate, Isopentyl formate, Isopentyl formic acid, Isopentyl methanoate, Isopentyl methanoic acid, 3-Methylbutyl formic acid, 3-Methyl-2-butenyl formic acid, isoamyl formate, isopentyl formate |
| Esol Class | Very soluble |
| Functional Groups | COC=O |
| Compound Name | Isoamyl formate |
| Kingdom | Organic compounds |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| 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/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3 |
| Smiles | CC(C)CCOC=O |
| 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 Musa Paradisiaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712071 - 2. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698226