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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:37 UTC

Update Date

2023-02-21 17:20:38 UTC

HMDB ID

HMDB0031486

Secondary Accession Numbers

HMDB31486

Metabolite Identification

Common Name

3-Hepten-2-one

Description

3-Hepten-2-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'. Thus, 3-hepten-2-one is considered to be an oxygenated hydrocarbon. 3-Hepten-2-one is a caraway, grassy, and green tasting compound. Based on a literature review very few articles have been published on 3-Hepten-2-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
(3E)-3-Hepten-2-one	HMDB
(e)-3-Hepten-2-one	HMDB
Butylideneacetone	HMDB
FEMA 3400	HMDB
Hept-3-en-2-one	HMDB
Methyl pentenyl ketone	HMDB
3-Hepten-2-one, trans-isomer	MeSH, HMDB
trans-3-Hepten-2-one	MeSH, HMDB

Chemical Formula

C₇H₁₂O

Average Molecular Weight

112.1696

Monoisotopic Molecular Weight

112.088815006

IUPAC Name

(3E)-hept-3-en-2-one

Traditional Name

(3E)-hept-3-en-2-one

CAS Registry Number

1119-44-4

SMILES

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

InChI Identifier

InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

InChI Key

JHHZQADGLDKIPM-AATRIKPKSA-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

Oxygenated hydrocarbons (LMFA12000103 )

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0031486)
Cytoplasm (HMDB: HMDB0031486)

Source

Endogenous

Endogenous (HMDB: HMDB0031486)

Exogenous

Food

Food (HMDB: HMDB0031486)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031486)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	63.00 °C. @ 13.00 mm Hg	The Good Scents Company Information System
Water Solubility	0	The Good Scents Company Information System
LogP	1.670 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.93 g/L	ALOGPS
logP	1.86	ALOGPS
logP	2.14	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	19.85	ChemAxon
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	3	ChemAxon
Refractivity	35.72 m³·mol⁻¹	ChemAxon
Polarizability	13.62 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]+	130.998	30932474
DeepCCS	[M-H]-	128.721	30932474
DeepCCS	[M-2H]-	164.893	30932474
DeepCCS	[M+Na]+	139.452	30932474
AllCCS	[M+H]+	126.9	32859911
AllCCS	[M+H-H2O]+	122.5	32859911
AllCCS	[M+NH4]+	131.0	32859911
AllCCS	[M+Na]+	132.2	32859911
AllCCS	[M-H]-	130.5	32859911
AllCCS	[M+Na-2H]-	133.7	32859911
AllCCS	[M+HCOO]-	137.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hepten-2-one	CCC\C=C\C(C)=O	1242.1	Standard polar	33892256
3-Hepten-2-one	CCC\C=C\C(C)=O	902.9	Standard non polar	33892256
3-Hepten-2-one	CCC\C=C\C(C)=O	920.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hepten-2-one,1TMS,isomer #1	C=C(/C=C/CCC)O[Si](C)(C)C	1090.0	Semi standard non polar	33892256
3-Hepten-2-one,1TMS,isomer #1	C=C(/C=C/CCC)O[Si](C)(C)C	1093.4	Standard non polar	33892256
3-Hepten-2-one,1TBDMS,isomer #1	C=C(/C=C/CCC)O[Si](C)(C)C(C)(C)C	1313.0	Semi standard non polar	33892256
3-Hepten-2-one,1TBDMS,isomer #1	C=C(/C=C/CCC)O[Si](C)(C)C(C)(C)C	1308.8	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-Hepten-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9000000000-f68a5c612a29937793df	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hepten-2-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 - 3-Hepten-2-one 10V, Positive-QTOF	splash10-03dj-9700000000-eaa66c0088633cdf370b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 20V, Positive-QTOF	splash10-01ot-9200000000-b2ca0e7ffb8bf51fbe81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 40V, Positive-QTOF	splash10-0k96-9000000000-fb239fe45d633a62acfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 10V, Negative-QTOF	splash10-03di-2900000000-0d1ff575cfb87c69ac54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 20V, Negative-QTOF	splash10-03di-7900000000-a4f72b5d8793807e4bc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 40V, Negative-QTOF	splash10-00kg-9000000000-2b2a83e2cb3643ec6a1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 10V, Positive-QTOF	splash10-0aos-9000000000-1800832f29712cdd1f81	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 20V, Positive-QTOF	splash10-0ldi-9000000000-fc0a755be1d231ddc0a3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 40V, Positive-QTOF	splash10-00kf-9000000000-b4343a0ba2fe40256990	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 10V, Negative-QTOF	splash10-03di-3900000000-276e045070f470b7791f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 20V, Negative-QTOF	splash10-052f-9100000000-d9a62dd6494b801eee6a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hepten-2-one 40V, Negative-QTOF	splash10-0j4i-9000000000-fc629b0c86548e7c40e7	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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]+)	2023-02-04	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

FDB008064

KNApSAcK ID

C00056470

Chemspider ID

4516727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364578

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1008511

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-Hepten-2-one (HMDB0031486)

MOL for HMDB0031486 (3-Hepten-2-one)

3D MOL for HMDB0031486 (3-Hepten-2-one)

3D SDF for HMDB0031486 (3-Hepten-2-one)

3D-SDF for HMDB0031486 (3-Hepten-2-one)

PDB for HMDB0031486 (3-Hepten-2-one)

3D PDB for HMDB0031486 (3-Hepten-2-one)

SMILES for HMDB0031486 (3-Hepten-2-one)

INCHI for HMDB0031486 (3-Hepten-2-one)

Structure for HMDB0031486 (3-Hepten-2-one)

3D Structure for HMDB0031486 (3-Hepten-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra