Furfural acetate
PubChem CID: 12170
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| Compound Synonyms | Furfuryl acetate, 623-17-6, furan-2-ylmethyl acetate, 2-Furanmethanol, acetate, FURFURAL ACETATE, Furfuryl alcohol, acetate, Acetic acid furfuryl ester, 2-Furanmethanol acetate, 2-Acetoxymethylfuran, Acetic acid furfurylester, 2-Furanmethyl acetate, 2-Furfuryl acetate, 2-Furanmethanol, 2-acetate, 2-Furylcarbinyl acetate, 2-Furylmethyl acetate, FEMA No. 2490, CCRIS 6242, 3CJC9ALG3X, NSC 5585, EINECS 210-775-9, 2-Furfuryl-acetate, BRN 0116128, DTXSID7025346, AI3-11016, NSC-5585, (furan-2-yl)methyl acetate, DTXCID705346, FURFURAL ACETATE [FHFI], 5-17-03-00344 (Beilstein Handbook Reference), CAS-623-17-6, UNII-3CJC9ALG3X, Furfuryl ethanoate, Furfuryl-ethanoate, 2Furfuryl acetate, 2Acetoxymethylfuran, 2Furanmethyl acetate, MFCD00003251, 2Furanmethanol acetate, 2Furylcarbinyl acetate, 2Furanmethanol, acetate, uran-2-ylmethyl acetate, Furfuryl acetate, 97%, Furfuryl acetate, 99%, 2-Furylmethyl acetate #, 2Furanmethanol, 2acetate, SCHEMBL190434, CHEMBL1522321, FEMA 2490, Furfuryl acetate, >=98%, FG, NSC5585, CHEBI:191539, ACETIC ACID, FURFURYL ESTER, Tox21_201590, Tox21_303142, s5831, AKOS005206950, CS-W011037, HY-W010321, SB60888, Furfuryl acetate, natural, >=98%, FG, NCGC00091809-01, NCGC00091809-02, NCGC00257222-01, NCGC00259139-01, TS-01820, A0903, NS00022532, EN300-254213, F14839, Furfuryl acetate, analytical reference material, Q11644408, Z204447878, InChI=1/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H, 210-775-9 |
|---|---|
| Ghose Rule | False |
| 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 | Furans |
| Deep Smiles | CC=O)OCcccco5 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Furfuryl acetate is a flavouring ingredient. It is found in wheat bread, crisp bread, roasted onion, pork liver, beer, rum, cocoa, coffee, roasted filbert, roasted peanut, roasted almond, shoyu, sukiyake, liquorice and Bourbon vanilla. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00352, P37231, P03372, P04792 |
| Iupac Name | furan-2-ylmethyl acetate |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT94 |
| Xlogp | 0.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKOYRRWBOKMNRG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.182 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.507 |
| Synonyms | 2-Acetoxymethylfuran, 2-Furanmethanol acetate, 2-Furanmethanol, 2-acetate, 2-Furanmethanol, acetate, 2-Furanmethyl acetate, 2-Furfuryl acetate, 2-Furfuryl-acetate, 2-Furylcarbinyl acetate, 2-Furylmethyl acetate, Acetic acid furfuryl ester, Acetic acid furfurylester, FEMA 2490, Furfuryl acetate, Furfuryl alcohol, acetate, Furfuryl-ethanoate, Furfuryl acetic acid, (Furan-2-yl)methyl acetic acid, furfuryl acetate |
| Substituent Name | Heteroaromatic compound, Acetate salt, Furan, Carboxylic acid ester, Oxacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, coc |
| Compound Name | Furfural acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 140.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 140.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 140.14 |
| 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 | -1.3281556 |
| Inchi | InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 |
| Smiles | CC(=O)OCC1=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 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776 - 5. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042114 - 8. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029