Standard Compound Records

Database Entry: cq_08492

2D-Structure

3D-Structure

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Basic Information

Name:Maltol
Synonyms:Maltol;118-71-8;C11918;3-hydroxy-2-methyl-pyran-4-one
Molecular Weight:126.11004
Formula:C6H6O3
CAS:118-71-8
Isomeric SMILES:CC1=C(C(=O)C=CO1)O
Canonical SMILES:CC1=C(C(=O)C=CO1)O
InChI:InChI=1/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Experimental Water Solubility:1.09E+004 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:1.26 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.09 [SANGSTER (1993)]
Predicted LogP(octanol-water):-0.44 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11918
PubChem SID:14079
PubChem CID:8369
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_hydroxy_2_methyl_4_pyrone|

NMR related

MMCD Experimental_NMR: expnmr_00561 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1151314,4,5,61111.3N_AN_AN_A
2C311910,12,322116.5N_AN_AN_A
3C310811,9,233155.5N_AN_AN_A
4C4141215,13,944162.0N_AN_AN_A
5C4121011,13,755181.0N_AN_AN_A
6C4131114,12,866159.0N_AN_AN_A
7O8613,188N_AN_AN_AN_A
8O751277N_AN_AN_AN_A
9O9710,1499N_AN_AN_AN_A
10H4415N_AN_A1.71N_AN_AN_A
11H5415N_AN_A1.71N_AN_AN_A
12H6415N_AN_A1.71N_AN_AN_A
13H2210N_AN_A7.71N_AN_AN_A
14H3311N_AN_A6.35N_AN_AN_A
15H118N_AN_A10.7N_AN_AN_A

Mass Spectra related

C12N14 Mass data:126.031694059
C13N14 Mass data:132.051823086
C12N15 Mass data:126.031694059
C13N15 Mass data:132.051823086

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 6 D6
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: