ChemFOnt: Showing chemical card for 2-Nonanone (CFc000012462)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:32 UTC

Chemfont ID

CFc000012462

Molecule Identification

Common Name

2-Nonanone

Definition

2-Nonanone is found in alcoholic beverages. 2-Nonanone is present in banana, ginger, Brazil nut, attar of rose, clove oil, coconut oil, passionflower, sorghum, asparagus, tomato, corn, wine, cheese, beer, blackcurrant buds, melon, and strawberry jam. 2-Nonanone is a flavor and fragrance agent. It is a clear slightly yellow liquid. Ketones, such as 2-Nonanone, are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
beta-Nonanone	ChEBI
Heptyl methyl ketone	ChEBI
Methyl heptyl ketone	ChEBI
Methyl N-heptyl ketone	ChEBI
N-C7H15COCH3	ChEBI
NONANONE-2	ChEBI
NSC 14760	ChEBI
b-Nonanone	Generator
Β-nonanone	Generator
Nonan-2-one	HMDB
2-Nonanone	ChEBI

Chemical Formula

C₉H₁₈O

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

IUPAC Name

nonan-2-one

Traditional Name

2-nonanone

CAS Registry Number

821-55-6

SMILES

CCCCCCCC(C)=O

InChI Identifier

InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3

InChI Key

VKCYHJWLYTUGCC-UHFFFAOYSA-N

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:77927 )
Oxygenated hydrocarbons (LMFA12000052 )

Functional Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031266)
Cell membrane (HMDB: HMDB0031266)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031266)
Feces (PMID: 17314143)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 24421258)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031266)

Source

Endogenous

Endogenous (HMDB: HMDB0031266)

Plant

Animal

Animal (HMDB: HMDB0031266)

Exogenous

Food

Food (HMDB: HMDB0031266)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereal

Corn (FooDB: FOOD00205)

Cereals and cereal products (FooDB: FOOD00858)

Gourd

Cucumber (FooDB: FOOD00065)
Watermelon (FooDB: FOOD00052)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)
Cloves (FooDB: FOOD00179)

Herb

Rosemary (FooDB: FOOD00159)

Herbs and Spices (FooDB: FOOD00866)

Tea

Fruit

Berry

Lowbush blueberry (FooDB: FOOD00189)

Fruits (FooDB: FOOD00871)

Nut

Nuts (FooDB: FOOD00869)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Exogenous (HMDB: HMDB0031266)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031266)

Agriculture

Pesticide (HMDB: HMDB0031266)

Biological role

Anti septic (HMDB: HMDB0031266)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	3.08	ALOGPS
logP	3.03	ChemAxon
logS	-2.9	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	6	ChemAxon
Refractivity	43.83 m³·mol⁻¹	ChemAxon
Polarizability	18.45 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