Showing Compound Maltol propionate (FDB016292)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:21 UTC

Update date

2015-07-20 23:28:15 UTC

Primary ID

FDB016292

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Maltol propionate

Description

Maltol propionate belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Maltol propionate is a sweet, berry, and bready tasting compound. Based on a literature review very few articles have been published on Maltol propionate.

CAS Number

68555-63-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methyl-3-(1-oxopropoxy)-4H-pyran-4-one	HMDB
2-Methyl-4-oxo-4H-pyran-3-yl propanoic acid	Generator
4H-Pyran-4-one, 2-methyl-3-(1-oxopropoxy)-	biospider
FEMA 3941	HMDB
Maltol propionate	db_source
Maltol propionic acid	Generator

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.07 g/L	ALOGPS
logP	0.96	ALOGPS
logP	1.16	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.5 m³·mol⁻¹	ChemAxon
Polarizability	17.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H10O4

IUPAC name

2-methyl-4-oxo-4H-pyran-3-yl propanoate

InChI Identifier

InChI=1S/C9H10O4/c1-3-8(11)13-9-6(2)12-5-4-7(9)10/h4-5H,3H2,1-2H3

InChI Key

NBKYPRRBTKRGLE-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OC1=C(C)OC=CC1=O

Average Molecular Weight

182.1733

Monoisotopic Molecular Weight

182.057908808

Classification

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Heteroaromatic compound
Cyclic ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 59.34%; H 5.53%; O 35.13%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Maltol propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-056r-8900000000-cb6f495551f1ba0a46fe	Spectrum
Predicted GC-MS	Maltol propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3900000000-3040b61a1af5e7793b3c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-8900000000-8ff222711d9dd11aa371	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-9100000000-81a9ea8b5f9fc6d4218d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-6830bfa3a99f047dabd3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9500000000-8bbdc61df6dcce1b050f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar4-9100000000-63c5fa9eace48e82ba63	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-bc35d11677fc2ca9cb99	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9600000000-e8328d728e6c3d500ac7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-4525cb61cc2c1c6a2ecf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-52a176595e289d536975	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-bad1696c6784476e8507	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-a1ccce73b6ab49d0c813	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

99219

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

110543

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37274

CRC / DFC (Dictionary of Food Compounds) ID

CNF60-X:KQF82-K

EAFUS ID

2102

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1005581

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
berry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bready	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramellic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jammy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.