Showing Compound 3-Hepten-2-one (FDB008064)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:54 UTC

Update date

2015-07-20 22:17:53 UTC

Primary ID

FDB008064

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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.

CAS Number

1119-44-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
(e)-Hept-3-en-2-one	MetaCyc
3-Hepten-2-one, (E)-	biospider

Predicted 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

Chemical Formula

C7H12O

IUPAC name

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

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

Isomeric SMILES

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

Average Molecular Weight

112.1696

Monoisotopic Molecular Weight

112.088815006

Classification

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

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.95%; H 10.78%; O 14.26%	DFC
Melting Point	Not Available
Boiling Point	Bp23 66°	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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	3-Hepten-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9000000000-f68a5c612a29937793df	Spectrum
Predicted GC-MS	3-Hepten-2-one, 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	splash10-03dj-9700000000-eaa66c0088633cdf370b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ot-9200000000-b2ca0e7ffb8bf51fbe81	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-9000000000-fb239fe45d633a62acfc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-0d1ff575cfb87c69ac54	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-7900000000-a4f72b5d8793807e4bc6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kg-9000000000-2b2a83e2cb3643ec6a1b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aos-9000000000-1800832f29712cdd1f81	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ldi-9000000000-fc0a755be1d231ddc0a3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-b4343a0ba2fe40256990	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-276e045070f470b7791f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9100000000-d9a62dd6494b801eee6a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0j4i-9000000000-fc629b0c86548e7c40e7	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4516727

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

5364578

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31486

CRC / DFC (Dictionary of Food Compounds) ID

DBN19-K:DBN19-K

EAFUS ID

1590

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

rw1008511

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
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caraway	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-Hepten-2-one (FDB008064)

Structure for FDB008064 (3-Hepten-2-one)