Showing Compound 3,4-Hexanedione (FDB008071)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:54 UTC

Update date

2015-07-20 22:17:59 UTC

Primary ID

FDB008071

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3,4-Hexanedione

Description

3,4-Hexanedione belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. Thus, 3,4-hexanedione is considered to be an oxygenated hydrocarbon. 3,4-Hexanedione is an almond, buttery, and caramel tasting compound. Based on a literature review a significant number of articles have been published on 3,4-Hexanedione.

CAS Number

4437-51-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Hexane 3	ChEMBL, HMDB
4-Dione	ChEMBL, HMDB
3,4-Hexandione	HMDB
Bipropionyl	HMDB
Diethyl diketone	HMDB
Dipropionyl	HMDB
FEMA 3168	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	30.7 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.8	ChemAxon
logS	-0.57	ALOGPS
pKa (Strongest Acidic)	16.54	ChemAxon
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.79 m³·mol⁻¹	ChemAxon
Polarizability	12.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H10O2

IUPAC name

hexane-3,4-dione

InChI Identifier

InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3

InChI Key

KVFQMAZOBTXCAZ-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)C(=O)CC

Average Molecular Weight

114.1424

Monoisotopic Molecular Weight

114.068079564

Classification

Description

Belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-diketones

Alternative Parents

Substituents

Alpha-diketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000016 )
a small molecule (CPD-9078 )

Ontology

Disposition

Source:

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 63.14%; H 8.83%; O 28.03%	DFC
Melting Point	Fp -10°	DFC
Boiling Point	Bp10 32°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d21 0.94	DFC
Refractive Index	n21D 1.4130	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3,4-Hexanedione, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-14fe8c5d96403ec9248f	Spectrum
GC-MS	3,4-Hexanedione, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-caf9127e49f75f70f432	Spectrum
GC-MS	3,4-Hexanedione, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-14fe8c5d96403ec9248f	Spectrum
GC-MS	3,4-Hexanedione, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-caf9127e49f75f70f432	Spectrum
Predicted GC-MS	3,4-Hexanedione, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9000000000-916aa28ef0a92a9e6256	Spectrum
Predicted GC-MS	3,4-Hexanedione, 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	splash10-014i-1900000000-8152f30ff61353542a19	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-9600000000-f9596a67d893c1e63ef7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-e6165b1ac41c889423d9	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-860fac2428c5fb79bd4c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08fr-9800000000-79da12dbd869dd5096be	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-d498227da81bae7322d1	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9200000000-b6bbbcc9cecbc76a18e5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-87b9ad496965ff3eaa77	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-eeb617333f9bbde8d487	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dr-9700000000-85aa840d4a1d1557241e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-813dfe710acfe518a772	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-8e1220339a0c901fb185	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

56310

ChEMBL ID

CHEMBL1812853

KEGG Compound ID

Not Available

Pubchem Compound ID

62539

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31492

CRC / DFC (Dictionary of Food Compounds) ID

DBQ52-E:DBQ52-E

EAFUS ID

1626

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

rw1026461

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

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
buttery	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
toasted	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
almond	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 3,4-Hexanedione (FDB008071)

Structure for FDB008071 (3,4-Hexanedione)