Furfuryl butyrate
PubChem CID: 61167
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| Compound Synonyms | FURFURYL BUTYRATE, 623-21-2, Butyric acid, furfuryl ester, furan-2-ylmethyl butanoate, Furfuryl butanoate, Butanoic acid, 2-furanylmethyl ester, 2-Furylmethyl butanoate, Furfuryl n-butyrate, 2-Furanylmethyl butanoate, 2-Furfuryl butyrate, 2-Furfuryl n-butyrate, EINECS 210-779-0, Furan-2-ylmethyl butyrate, AI3-23592, DTXSID60211357, NSC 35555, Butyric acid furfuryl ester, 2-Furfuryl-n-butyrate, 2-Furylmethyl butyrate, uran-2-ylmethyl butanoate, 2-Furylmethyl butyrate #, Furfuryl butyrate, >=99%, (furan-2-yl)methyl butanoate, SCHEMBL1532561, DTXCID60133848, CHEBI:168839, NSC35555, LMFA07010714, NSC-35555, DB-254878, NS00022533, Q63408969, 210-779-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Wax diesters, Wax monoesters |
| Deep Smiles | CCCC=O)OCcccco5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | furan-2-ylmethyl butanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | IXISGRHWGVGCAK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-Furanylmethyl butanoate, 2-Furfuryl butyrate, 2-Furfuryl n-butyrate, 2-Furylmethyl butanoate, 2-Furylmethyl butyrate, Butanoic acid, 2-furanylmethyl ester, Butyric acid, furfuryl ester, Furfuryl butanoate, Furfuryl butyrate, Furfuryl n-butyrate, 2-Furanylmethyl butanoic acid, 2-Furfuryl N-butyrate, Furfuryl N-butyrate, furfuryl butyrate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, coc |
| Compound Name | Furfuryl butyrate |
| Kingdom | Organic compounds |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h3,5-6H,2,4,7H2,1H3 |
| Smiles | CCCC(=O)OCC1=CC=CO1 |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776