2-Methylfuran
PubChem CID: 10797
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| Compound Synonyms | 2-METHYLFURAN, 534-22-5, Silvan, Methylfuran, Sylvan, 2-Methyl furan, 5-Methylfuran, Furan, 2-methyl-, alpha-Methylfuran, Furan, methyl-, .alpha.-Methylfuran, Methyl furan, Silvan [Czech], 2-METHYL-FURAN, CCRIS 2920, 2-methylfurane, NSC 3707, EINECS 208-594-5, UNII-51O3BGW3F2, UN2301, Methylfuran (DOT), BRN 0103733, 51O3BGW3F2, 2-Methylfuran-d3, DTXSID9025611, CHEBI:88912, AI3-24245, NSC-3707, EINECS 248-253-8, 27137-41-3, 2-METHYLFURAN [FHFI], DTXCID405611, FEMA NO. 4179, 2-Methylfuran (ACD/Name 4.0), 5-17-01-00322 (Beilstein Handbook Reference), UN 2301, WLN: T5OJ B1, 25301-08-0, MFCD00003248, 2methylfuran, alphaMethylfuran, 2Metilfurano, 5Methylfuran, Methyl2 furanne, Furan, 2methyl, alpha -Methylfuran, ALPHA,-METHYLFURAN, 2Metilfurano (Spanish DOT), 2-Methylfuran, 99%, FG, Methyl2 furanne (French DOT), CHEMBL1445555, NSC3707, NSC5211, 2-Methylfuran, analytical standard, DTXSID001014224, NSC-5211, Tox21_200203, STL264121, AKOS000120176, FM01654, NCGC00091686-01, NCGC00091686-02, NCGC00257757-01, CAS-534-22-5, DB-015962, M0226, NS00021195, 2-Methylfuran 100 microg/mL in Acetonitrile, 2-Methylfuran, >=98%, stabilized with BHT, EN300-19054, 2-Methylfuran [UN2301] [Flammable liquid], A829577, Q209438, F0001-1386, Z104472456, 2-Methylfuran, contains 200-400 BHT as stabilizer, 99%, 208-594-5, 248-253-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | Ccccco5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Maillard product 2-Methylfuran is a flammable, water-soluble liquid with a chocolate odor, found naturally in Myrtle and Dutch Lavender used as a FEMA GRAS flavoring substance, with the potential for use in alternative fuels. 2-Methylfuran is found in tamarind. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04637, Q16236, P51449 |
| Iupac Name | 2-methylfuran |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT539 |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQKFNUFAXTZWDK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -1.324 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 1.518 |
| Synonyms | &alpha, -methylfuran, 2-Methyl furan, 2-METHYL-FURAN, 2-Methylfuran (acd/name 4.0), 2-Methylfuran [UN2301] [Flammable liquid], 2-methylfurane, 5-Methylfuran, a-Methylfuran, alpha -Methylfuran, Alpha-methylfuran, Furan, 2-methyl-, Furan, methyl-, Methyl furan, Methylfuran, Methylfuran (dot), Silvan, Sylvan, 2-Methyl-furan, 2-Methylfurane, 2-MF, alpha-Methylfuran, Α-methylfuran, 2-methyl furan, 2-methyl-furan, 2-methylfuran, methylfuran |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2-Methylfuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 82.0419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 82.0419 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 82.1 |
| 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 |
| Esol | -2.131199066666667 |
| Inchi | InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 |
| Smiles | CC1=CC=CO1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Cyclic polyketides |
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FOUND_INto/from Senna Tora (Plant) Rel Props:Reference: - 190. Outgoing r'ship
FOUND_INto/from Senna Uniflora (Plant) Rel Props:Reference: - 191. Outgoing r'ship
FOUND_INto/from Solanum Ferox (Plant) Rel Props:Reference: - 192. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Reference: - 193. Outgoing r'ship
FOUND_INto/from Symplocos Spicata (Plant) Rel Props:Reference: - 194. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all - 195. Outgoing r'ship
FOUND_INto/from Thymbra Spicata (Plant) Rel Props:Reference: - 196. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Reference: - 197. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Uncaria Africana (Plant) Rel Props:Reference: - 199. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Wagatea Spicata (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Wisteria Sinensis (Plant) Rel Props:Reference: