Isobutyl formate
PubChem CID: 10957
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| Compound Synonyms | ISOBUTYL FORMATE, 542-55-2, 2-Methylpropyl formate, Formic acid, 2-methylpropyl ester, Tetryl formate, Isobutyl methanoate, Formic acid, isobutyl ester, Iso-butyl formate, 2-Methyl-1-propyl formate, Isobutyl methanote, Isobutyl formate (natural), FEMA No. 2197, NSC 6968, Isobutylester kyseliny mravenci, UNII-6OCL1KXH0Q, 6OCL1KXH0Q, EINECS 208-818-1, UN2393, BRN 1738888, AI3-24240, Isobutyl formate, 8CI, NSC-6968, Formic Acid Isobutyl Ester, 2-Methylpropyl formate, 9CI, ISOBUTYL FORMATE [MI], ISOBUTYL FORMATE [FCC], ISOBUTYL FORMATE [FHFI], DTXSID7060257, FEMA 2197, 4-02-00-00029 (Beilstein Handbook Reference), UN 2393, ISOBUTYLFORMATE, Isobutylester kyseliny mravenci [Czech], MFCD00003293, 2Methylpropyl formate, 2-methylpropyl ormate, 2Methyl1propyl formate, Isobutyl formate, 97%, 2-Methylpropyl formic acid, Isobutyl formate [UN2393] [Flammable liquid], SCHEMBL25812, WLN: VHO1Y1&1, DTXCID1041631, Formic acid, 2methylpropyl ester, Isobutyl formate, >=95%, FG, NSC6968, CHEBI:173348, AKOS015903490, AS-87370, DB-052524, F0055, NS00012676, Isobutyl formate [UN2393] [Flammable liquid], Q6085377, 208-818-1 |
|---|---|
| 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 | O=COCCC)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Found in brandy, rum, beer, and vinegar. It is used in fruit flavouring. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 50.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl formate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Inchi Key | AVMSWPWPYJVYKY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | 2-Methyl-1-propyl formate, 2-Methylpropyl formate, 9CI, FEMA 2197, Formic acid, 2-methylpropyl ester, Formic acid, isobutyl ester, Iso-butyl formate, Isobutyl formate, Isobutyl formate [UN2393] [Flammable liquid], Isobutyl formate, 8CI, Isobutyl methanoate, Isobutyl methanote, Isobutylester kyseliny mravenci, Tetryl formate, 2-Methylpropyl formic acid, 2-Methylpropyl formate, 9ci, iso-Butyl formate, Isobutyl formate, 8ci, 2-methylopropyl-formate, isobutyl formate |
| Substituent Name | Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC=O |
| Compound Name | Isobutyl formate |
| Kingdom | Organic compounds |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| 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/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3 |
| Smiles | CC(C)COC=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
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FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060312 - 4. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279