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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 17:49:52 UTC

Update Date

2023-02-21 17:22:10 UTC

HMDB ID

HMDB0032451

Secondary Accession Numbers

HMDB32451

Metabolite Identification

Common Name

4-Octen-3-one

Description

4-Octen-3-one, also known as oct-4-en-3-one, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Based on a literature review very few articles have been published on 4-Octen-3-one.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4E)-4-Octen-3-one	HMDB
Oct-4-en-3-one	HMDB

Chemical Formula

C₈H₁₄O

Average Molecular Weight

126.1962

Monoisotopic Molecular Weight

126.10446507

IUPAC Name

(4E)-oct-4-en-3-one

Traditional Name

(4E)-oct-4-en-3-one

CAS Registry Number

14129-48-7

SMILES

CCC\C=C\C(=O)CC

InChI Identifier

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h6-7H,3-5H2,1-2H3/b7-6+

InChI Key

JPTOCTSNXXKSSN-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enones

Alternative Parents

Substituents

Enone
Acryloyl-group
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032451)
Cytoplasm (HMDB: HMDB0032451)

Source

Endogenous

Endogenous (HMDB: HMDB0032451)

Exogenous

Food

Food (HMDB: HMDB0032451)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.45 g/L	ALOGPS
logP	2.44	ALOGPS
logP	2.84	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.34 m³·mol⁻¹	ChemAxon
Polarizability	15.42 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
DeepCCS	[M+H]+	130.997	30932474
DeepCCS	[M-H]-	127.741	30932474
DeepCCS	[M-2H]-	164.929	30932474
DeepCCS	[M+Na]+	139.909	30932474
AllCCS	[M+H]+	131.6	32859911
AllCCS	[M+H-H2O]+	127.4	32859911
AllCCS	[M+NH4]+	135.6	32859911
AllCCS	[M+Na]+	136.8	32859911
AllCCS	[M-H]-	134.2	32859911
AllCCS	[M+Na-2H]-	136.9	32859911
AllCCS	[M+HCOO]-	139.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Octen-3-one	CCC\C=C\C(=O)CC	1331.8	Standard polar	33892256
4-Octen-3-one	CCC\C=C\C(=O)CC	998.5	Standard non polar	33892256
4-Octen-3-one	CCC\C=C\C(=O)CC	1014.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Octen-3-one,1TMS,isomer #1	CC=C(/C=C/CCC)O[Si](C)(C)C	1224.8	Semi standard non polar	33892256
4-Octen-3-one,1TMS,isomer #1	CC=C(/C=C/CCC)O[Si](C)(C)C	1208.1	Standard non polar	33892256
4-Octen-3-one,1TBDMS,isomer #1	CC=C(/C=C/CCC)O[Si](C)(C)C(C)(C)C	1453.0	Semi standard non polar	33892256
4-Octen-3-one,1TBDMS,isomer #1	CC=C(/C=C/CCC)O[Si](C)(C)C(C)(C)C	1396.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Octen-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-056s-9100000000-b8a59a751f0562aa39b4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Octen-3-one 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 - 4-Octen-3-one 10V, Positive-QTOF	splash10-004i-2900000000-749f52c36c220743afc4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 20V, Positive-QTOF	splash10-0a6r-9400000000-4b42e0ef55e9cd608323	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 40V, Positive-QTOF	splash10-0aou-9000000000-f5f7524fc938bf032be4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 10V, Negative-QTOF	splash10-004i-1900000000-3d71cec82449cd1461cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 20V, Negative-QTOF	splash10-004i-8900000000-1addafe37d99ddf23f4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 40V, Negative-QTOF	splash10-0aor-9100000000-30fac24ebc37618dbb7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 10V, Negative-QTOF	splash10-004i-1900000000-12d617bef87524a97a72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 20V, Negative-QTOF	splash10-0a6r-9200000000-53ac2d07bf85e30772d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 40V, Negative-QTOF	splash10-066r-9000000000-7aac3ddb1ff478bd1301	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 10V, Positive-QTOF	splash10-0aou-9000000000-fec90e864f7d392ef9b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 20V, Positive-QTOF	splash10-0a5c-9000000000-2e78c39c81a406e29b74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Octen-3-one 40V, Positive-QTOF	splash10-0a4l-9000000000-93989de385f168f62381	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB009961

KNApSAcK ID

C00010350

Chemspider ID

4520211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5369061

PDB ID

Not Available

ChEBI ID

172026

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 4-Octen-3-one (HMDB0032451)

MOL for HMDB0032451 (4-Octen-3-one)

3D MOL for HMDB0032451 (4-Octen-3-one)

3D SDF for HMDB0032451 (4-Octen-3-one)

3D-SDF for HMDB0032451 (4-Octen-3-one)

PDB for HMDB0032451 (4-Octen-3-one)

3D PDB for HMDB0032451 (4-Octen-3-one)

SMILES for HMDB0032451 (4-Octen-3-one)

INCHI for HMDB0032451 (4-Octen-3-one)

Structure for HMDB0032451 (4-Octen-3-one)

3D Structure for HMDB0032451 (4-Octen-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra