Maltol
PubChem CID: 8369
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| Compound Synonyms | MALTOL, 118-71-8, 3-Hydroxy-2-methyl-4-pyrone, 3-Hydroxy-2-methyl-4H-pyran-4-one, Larixinic acid, Palatone, Talmon, Larixic acid, Vetol, Veltol, Corps praline, 4H-Pyran-4-one, 3-hydroxy-2-methyl-, 3-hydroxy-2-methylpyran-4-one, 2-Methyl pyromeconic acid, 2-Methylpyromeconic acid, 2-Methyl-3-hydroxypyrone, 2-Methyl-3-hydroxy-4-pyrone, Maltol (natural), 3-Hydroxy-2-methyl-gamma-pyrone, 2-Methyl-3-oxy-gamma-pyrone, FEMA No. 2656, MFCD00006578, 3-Hydroxy-2-methylpyrone, 3-Hydroxy-2-methyl-pyran-4-one, Maltol [NF], NSC 2829, CCRIS 3467, Ins no.636, NSC-2829, EINECS 204-271-8, Ins-636, UNII-3A9RD92BS4, NSC-404458, BRN 0112169, 3A9RD92BS4, 2-methyl-3-hydroxy-4-pyranone, 3-Hydroxy-2-methyl-4-pyranone, DTXSID0025523, CHEBI:69438, AI3-18547, NSC2829, 3-Hydroxy-2-methyl-1,4-pyrone, MALTOL [FHFI], MALTOL [FCC], 3-Hydroxy-2-methyl-.gamma.-pyrone, MALTOL [II], MALTOL [MI], MALTOL [USP-RS], MALTOL [MART.], MLS000069412, DTXCID305523, E-636, HSDB 8320, 5-18-01-00114 (Beilstein Handbook Reference), 2-methyl-3-hydroxy-4H-pyran-4-one, 5-Hydroxy-6-methyl-4H-pyran-4-one, Maltol (3-Hydroxy-2-methyl-4-pyrone), E636, SMR000059093, MALTOL (USP-RS), MALTOL (II), MALTOL (MART.), WLN: T6O DVJ B1 CQ, CAS-118-71-8, methyl maltol, Laricinic acid, Laxarinic Acid, Maltol (Standard), 3-Hydroxy-2-methyl-4-pyrone, 3-Hydroxy-2-methyl-pyran-4-one, Maltol, Deferiprone Impurity B, 2Methyl3hydroxypyrone, 2Methyl3oxygammapyrone, 2Methyl3hydroxy4pyrone, 2Methylpyromeconic acid, 3Hydroxy2methyl4pyrone, Spectrum_001419, Opera_ID_338, SpecPlus_000443, 2Methyl pyromeconic acid, 2Methyl3hydroxypyran4one, 3Hydroxy2methyl4pyranone, MALTOL [INCI], Spectrum2_001795, Spectrum3_001351, Spectrum4_001871, Spectrum5_000462, 3Hydroxy2methylgammapyrone, bmse000538, 3Hydroxy2methyl4Hpyran4one, Maltol, analytical standard, SCHEMBL4815, 3-Hydroxy-2-pyran-4-one, BSPBio_003161, KBioGR_002365, KBioSS_001899, SPECTRUM310025, MLS001424145, MLS002415738, 3-Hydroxy-2-methyl-g-pyrone, CHEMBL31422, DivK1c_006539, 3-hydroxy-2-methylpyr-4-one, 4HPyran4one, 3hydroxy2methyl, SPBio_001749, INS No. 636, QSPL 180, 2-methyl-3-hydroxypyran-4-one, 2-Methyl-3-oxy-.gamma.-pyrone, 3-hydroxy-2-methyl-4-oxopyrane, 3-hydroxyl-2-methyl-4-pyranone, FEMA 2656, KBio1_001483, KBio2_001899, KBio2_004467, KBio2_007035, KBio3_002381, XPCTZQVDEJYUGT-UHFFFAOYSA-, 3-hydroxy-2-methyl-gamma -pyrone, HMS2052K09, HMS3394K09, KUC106764N, HY-W012788R, STR01642, Tox21_202215, Tox21_300118, BBL011669, BDBM50227434, CCG-38443, Maltol, natural, >=98.5%, FG, NSC404458, s4940, STK801686, Maltol, >=99.0%, FCC, FG, 3-Hydroxy-2-methyl-4-pyrone, 99%, AKOS005607790, CS-W013504, FM04338, HY-W012788, NC00350, PS-4578, SDCCGMLS-0066563.P001, NCGC00091223-01, NCGC00091223-02, NCGC00091223-03, NCGC00091223-04, NCGC00091223-05, NCGC00178231-01, NCGC00254046-01, NCGC00259764-01, BP-11468, KSC-11-228-8, NCI60_002320, SY011358, DB-002512, M0673, NS00012803, EN300-93557, Q420648, SR-01000712383, SR-01000712383-3, BRD-K40619305-001-12-1, Flavor and Extract Manufacturers' Association No. 2656, Z1255382969, Maltol, United States Pharmacopeia (USP) Reference Standard, InChI=1/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3, 204-271-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | 4-pyrone derivatives |
| Deep Smiles | O=cccocc6O))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Pyrans |
| Description | Found in chicory, roasted malt, breads, milk, heated butter, uncured smoked pork, cocoa, coffee, roasted barley, roasted peanuts, roasted filbert, soybean etc. Flavour enhancer and flavouring agent Maltol is a naturally occurring organic compound that is used primarily as a flavor enhancer. It is found in the bark of larch tree, in pine needles, and in roasted malt (from which it gets its name). Because it has the odor of cotton candy and caramel, maltol is used to impart a sweet aroma to fragrances. Maltol's sweetness adds to the odor of freshly baked bread, and is used as a flavor enhancer (E number E636) in breads and cakes. Maltol is a biomarker for the consumption of soy beans and other soy products. |
| Scaffold Graph Node Level | OC1CCOCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q04760, P02545, B2RXH2, Q9F4F7, P09917, P22894, P08254, P29477, O42713, P08253, P15917, P03956, P14780, O75164, Q96KQ7, Q9UIF8, n.a., Q9Y6L6, Q9NPD5, Q03431, P03433, P10275, Q16236 |
| Iupac Name | 3-hydroxy-2-methylpyran-4-one |
| Prediction Hob | 1.0 |
| Class | Pyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT1566, NPT483, NPT48 |
| Xlogp | 0.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyranones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H6O3 |
| Scaffold Graph Node Bond Level | O=c1ccocc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPCTZQVDEJYUGT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -0.979 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.431 |
| Synonyms | 2-Hydroxy-3-methyl-4H-pyran-4-one, 2-Methyl pyromeconic acid, 2-Methyl-3-hydroxy-4-pyranone, 2-Methyl-3-hydroxy-4-pyrone, 2-Methyl-3-hydroxypyrone, 2-Methyl-3-oxy-gamma-pyrone, 3-Hydroxy-2-methyl-1,4-pyrone, 3-Hydroxy-2-methyl-4-pyranone, 3-Hydroxy-2-methyl-4-pyrone, 3-Hydroxy-2-methyl-4H-pyran-4-one, 3-Hydroxy-2-methyl-g-pyrone, 3-Hydroxy-2-methyl-gamma-pyrone, 3-Hydroxy-2-methylpyran-4-one, 3-Hydroxy-2-methylpyrone, 3-Hydroxy-2-pyran-4-one, 4H-Pyran-4-one, 3-hydroxy-2-methyl-, 5-Hydroxy-6-methyl-4H-pyran-4-one, FEMA 2656, Laricinic acid, Larixic acid, Larixinic acid, Maltol, Palatone, Talmon, Veltol, Vetol, e636, 3-hydroxy-2-methyl-4h-pyran-4-one, maltol, maltol⁄ |
| Substituent Name | Pyranone, Heteroaromatic compound, Cyclic ketone, Oxacycle, Hydrocarbon derivative, Organooxygen compound, Aromatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Maltol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.11 |
| 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 | 0.2014784666666669 |
| Inchi | InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 |
| Smiles | CC1=C(C(=O)C=CO1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranones and derivatives |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
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