2-Undecanone (YMDB01592)

Identification

YMDB ID

YMDB01592

Name

2-Undecanone

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

Description

2-Undecanone, also known as undecan-2-one or rue ketone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-undecanone is considered to be an oxygenated hydrocarbon. Based on a literature review a significant number of articles have been published on 2-Undecanone.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

2-Hendecanone
2-Undecanone
Ketone, methyl nonyl
Methyl n-nonyl ketone
Methyl nonyl ketone
Nonyl methyl ketone
Undecan-2-one
Undecanone-(2)
Rue ketone
BioUD
2-Oxoundecane
Enodyl
FEMA 3093
Luparone
Methyl-N-nonylketone
Methylnonylketone
MGK Dog AMP MNK
Undecanone

CAS number

Not Available

Weight

Average: 170.2918
Monoisotopic: 170.167065326

InChI Key

KYWIYKKSMDLRDC-UHFFFAOYSA-N

InChI

InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3

IUPAC Name

undecan-2-one

Traditional IUPAC Name

undecan-2-one

Chemical Formula

C₁₁H₂₂O

SMILES

CCCCCCCCCC(C)=O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

methyl ketone (CHEBI:17700 )
dialkyl ketone (CHEBI:17700 )
Oxygenated hydrocarbons (C01875 )
Oxygenated hydrocarbons (LMFA12000002 )
a small molecule (2-UNDECANONE )

Physical Properties

State

Liquid

Charge

Melting point

15 °C

Experimental Properties

Property	Value	Reference
Water Solubility	Not Available	PhysProp
LogP	4.09 [TANII,H & HASHIMOTO,K (1986)]	PhysProp

Predicted Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.92	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
pKa (Strongest Basic)	-7.3	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	8	ChemAxon
Refractivity	53.03 m³·mol⁻¹	ChemAxon
Polarizability	22.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Creamy	FDB011831
Fatty	FDB011831
Floral	FDB011831
Fresh	FDB011831
Fruity	FDB011831
Green	FDB011831
Iris	FDB011831
Orange	FDB011831
Orris	FDB011831
Waxy	FDB011831

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0b50ecd5a4e139569f95	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-0b50ecd5a4e139569f95	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-52e32fb9de1c96bff48b	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 0V, positive	splash10-00di-1900000000-89906bfdb8fd15dc3e5c	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-00di-4900000000-6cfac7427fb901f03031	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 1V, positive	splash10-00dj-9700000000-930ae54f023a5d43c2de	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 2V, positive	splash10-007k-9400000000-36183b22a3eed18d676e	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 3V, positive	splash10-00l2-9100000000-682f78089ca57bf67bb9	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 4V, positive	splash10-067j-9000000000-0d844bdca90f6040bcd2	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-066r-9000000000-2420c6c12132e66e4f55	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 5V, positive	splash10-0aor-9000000000-a88e63ec19747439bb4f	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 8V, positive	splash10-0aor-9000000000-c6580cc292258ef555cc	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-0002-9100000000-6513e75c4f7025c63fa1	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-0a4i-9000000000-6069b457c0c038edb8df	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-0aor-9000000000-f9fafeb5ba834b1e6710	JSpectraViewer \| MoNA
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, positive	splash10-014i-9000000000-8470bd80251b1364df74	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fk9-0900000000-8fcf8019b6b437d7957c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-5900000000-c6f21e9a0d45a2555d70	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-3a81d8fd09c96d9c283e	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-8eaba4a1b4a022676078	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-4bd3f9e6cbf9a7cee068	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-ec90bdc81ba971e09058	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aw9-9100000000-8b0a41317dc17902cd07	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-05525b2199b1f5c37c4a	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-158a95c23b467002f89b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-7a5d95d357c6f78b7dc1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-9bafc5b07fd79d7c7131	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e98fa3a724a5700aeeea	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0a4l-9000000000-3a214702b6cbf60221e0	JSpectraViewer \| MoNA
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	17700
HMDB ID	HMDB0033713
Pubchem Compound ID	8093
Kegg ID	C01875
ChemSpider ID	7871
FOODB ID	FDB011831
Wikipedia ID	2-Undecanone
BioCyc ID	Not Available

Structure for #<Compound:0xa0924b2c>