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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:34 UTC

Update Date

2023-02-21 17:20:36 UTC

HMDB ID

HMDB0031477

Secondary Accession Numbers

HMDB31477

Metabolite Identification

Common Name

3,4-Heptanedione

Description

3,4-Heptanedione belongs to the class of organic compounds known as alpha-diketones. These are organic compounds containing two ketone groups on two adjacent carbon atoms. Based on a literature review very few articles have been published on 3,4-Heptanedione.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₁₂O₂

Average Molecular Weight

128.169

Monoisotopic Molecular Weight

128.083729628

IUPAC Name

heptane-3,4-dione

Traditional Name

heptane-3,4-dione

CAS Registry Number

13706-89-3

SMILES

CCCC(=O)C(=O)CC

InChI Identifier

InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h3-5H2,1-2H3

InChI Key

LBCCPKFTHIBIKU-UHFFFAOYSA-N

Chemical Taxonomy

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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031477)
Cytoplasm (HMDB: HMDB0031477)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031477)

Source

Endogenous

Endogenous (HMDB: HMDB0031477)

Plant

Coffea (HMDB: HMDB0031477)

Exogenous

Food

Food (HMDB: HMDB0031477)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	71410 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.8 g/L	ALOGPS
logP	1.58	ALOGPS
logP	2.24	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	16.75	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	4	ChemAxon
Refractivity	35.4 m³·mol⁻¹	ChemAxon
Polarizability	14.09 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.019	31661259
DarkChem	[M-H]-	125.858	31661259
DeepCCS	[M+H]+	129.024	30932474
DeepCCS	[M-H]-	125.76	30932474
DeepCCS	[M-2H]-	162.94	30932474
DeepCCS	[M+Na]+	137.906	30932474
AllCCS	[M+H]+	131.6	32859911
AllCCS	[M+H-H2O]+	127.3	32859911
AllCCS	[M+NH4]+	135.5	32859911
AllCCS	[M+Na]+	136.7	32859911
AllCCS	[M-H]-	131.4	32859911
AllCCS	[M+Na-2H]-	134.1	32859911
AllCCS	[M+HCOO]-	137.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Heptanedione	CCCC(=O)C(=O)CC	1229.7	Standard polar	33892256
3,4-Heptanedione	CCCC(=O)C(=O)CC	828.9	Standard non polar	33892256
3,4-Heptanedione	CCCC(=O)C(=O)CC	870.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Heptanedione,1TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(=O)CC	1191.0	Semi standard non polar	33892256
3,4-Heptanedione,1TMS,isomer #1	CCC=C(O[Si](C)(C)C)C(=O)CC	1111.4	Standard non polar	33892256
3,4-Heptanedione,1TMS,isomer #2	CC=C(O[Si](C)(C)C)C(=O)CCC	1171.8	Semi standard non polar	33892256
3,4-Heptanedione,1TMS,isomer #2	CC=C(O[Si](C)(C)C)C(=O)CCC	1111.8	Standard non polar	33892256
3,4-Heptanedione,2TMS,isomer #1	CC=C(O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	1355.3	Semi standard non polar	33892256
3,4-Heptanedione,2TMS,isomer #1	CC=C(O[Si](C)(C)C)C(=CCC)O[Si](C)(C)C	1282.7	Standard non polar	33892256
3,4-Heptanedione,1TBDMS,isomer #1	CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)CC	1404.7	Semi standard non polar	33892256
3,4-Heptanedione,1TBDMS,isomer #1	CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)CC	1314.3	Standard non polar	33892256
3,4-Heptanedione,1TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCC	1391.6	Semi standard non polar	33892256
3,4-Heptanedione,1TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C(=O)CCC	1314.5	Standard non polar	33892256
3,4-Heptanedione,2TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	1802.4	Semi standard non polar	33892256
3,4-Heptanedione,2TBDMS,isomer #1	CC=C(O[Si](C)(C)C(C)(C)C)C(=CCC)O[Si](C)(C)C(C)(C)C	1684.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Heptanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000000000-6de05ba431f2d749b143	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Heptanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Heptanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 10V, Positive-QTOF	splash10-004i-2900000000-3492279e38d07b2b50f5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 20V, Positive-QTOF	splash10-002f-9200000000-3bb710a0aa4a92f286c6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 40V, Positive-QTOF	splash10-052f-9000000000-8df24788a14a1cc41cbc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 10V, Negative-QTOF	splash10-004i-3900000000-000ba7eff8f30fe3cc37	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 20V, Negative-QTOF	splash10-056s-9300000000-329f19d9fe93706e131f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 40V, Negative-QTOF	splash10-0a4l-9000000000-ef884fb4ac2616ed5b6b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 10V, Negative-QTOF	splash10-004j-9500000000-16b731dbc0cf7f572e16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 20V, Negative-QTOF	splash10-0a4i-9000000000-cc7ab0cb459b6ccc3b87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 40V, Negative-QTOF	splash10-052f-9000000000-72761830d7f81abb2353	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 10V, Positive-QTOF	splash10-006x-9000000000-8b4ecfe83643e486a880	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 20V, Positive-QTOF	splash10-052f-9000000000-2b8cb996c9d48d9332dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Heptanedione 40V, Positive-QTOF	splash10-052f-9000000000-c4584752d54843725e56	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008050

KNApSAcK ID

Not Available

Chemspider ID

75494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

83671

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1438061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3,4-Heptanedione (HMDB0031477)

MOL for HMDB0031477 (3,4-Heptanedione)

3D MOL for HMDB0031477 (3,4-Heptanedione)

3D SDF for HMDB0031477 (3,4-Heptanedione)

3D-SDF for HMDB0031477 (3,4-Heptanedione)

PDB for HMDB0031477 (3,4-Heptanedione)

3D PDB for HMDB0031477 (3,4-Heptanedione)

SMILES for HMDB0031477 (3,4-Heptanedione)

INCHI for HMDB0031477 (3,4-Heptanedione)

Structure for HMDB0031477 (3,4-Heptanedione)

3D Structure for HMDB0031477 (3,4-Heptanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra