2-Furanmethanol, alpha-methyl-
PubChem CID: 107243
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| Compound Synonyms | 4208-64-4, 1-(furan-2-yl)ethanol, 1-(2-furyl)ethanol, 1-(2-furyl)ethan-1-ol, 1-Furan-2-yl-ethanol, 1-(Furan-2-Yl)Ethan-1-Ol, Methylfurfuryl alcohol, 2-Furanmethanol, .alpha.-methyl-, 2-Furanmethanol, alpha-methyl-, (+/-)-1-(2-Furyl)ethanol, EINECS 224-130-4, (S)-()-1-(2-Furyl)ethanol, DTXSID30863342, MFCD00077775, 55664-77-2, 85828-09-7, 2-Furanmethanol, methyl-, alpha-Methylfuran-2-methanol, 1-furylethanol, 1-(2-furyl) ethanol, 1(2 furyl)-1-ethanol, 1(2-furyl)-1-ethanol, (1R)-1-(2-furyl)ethanol, (1S)-1-(2-furyl)ethanol, SCHEMBL1133548, DTXCID40811975, AKOS000249011, AKOS016050222, SB44345, AS-48054, FF180780, SY339387, CS-0378111, NS00049683, EN300-68329, F17602, ( inverted exclamation markA)-1-(2-Furyl)ethanol, (+/-)-1-(2-Furyl)ethanol, >=99.0% (GC) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | CCcccco5)))))O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Methylfurfuryl alcohol, also known as 1-(2-furyl)ethanol, is a member of the class of compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Methylfurfuryl alcohol is soluble (in water) and a very weakly acidic compound (based on its pKa). Methylfurfuryl alcohol can be found in cloves, which makes methylfurfuryl alcohol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.9 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-2-yl)ethanol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | UABXUIWIFUZYQK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | methylfurfuryl alcohol |
| Esol Class | Very soluble |
| Functional Groups | CO, coc |
| Compound Name | 2-Furanmethanol, alpha-methyl- |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8O2/c1-5(7)6-3-2-4-8-6/h2-5,7H,1H3 |
| Smiles | CC(C1=CC=CO1)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all