3-decanone
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IUPAC name :decan-3-one
InChI :InChI=1/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3
InChIKey :XJLDYKIEURAVBW-UHFFFAOYAI
SMILES :CCCCCCCC(=O)CC
cas number :928-80-3
(EINECS) number :213-183-9
beilstein number :1748021
fema number :3966
coe number :11056
jecfa number :1118
fl. number :07.151
molar refractivity :48.40 ± 0.3 cm3
parachor :435.0 ± 4.0 cm3
index of refraction :1.421 ± 0.02
surface tension :27.0 ± 3.0 dyne/cm
density :0.819 ± 0.06 g/cm3
polarizability :19.19 ± 0.5 10-24cm3
XlogP : 3.50
molecular weight : 156.2652000
formula :C10 H20 O
NMR Predictor :Predict
 
 
export tariff code :2914.19.0000
fda reg :unspecified

Suppliers :
Bedoukian Research :ETHYL HEPTYL KETONE
≥98.0%, Kosher
Odor:  waxy fruity.
Penta :3-decanone
Sigma-Aldrich-SAFC :3-Decanone
Kosher

organoleptics :
odor type :waxy
odor strength :medium
odor description :
at 100.00 %.  
waxy fruity citrus orange floral green

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.81900 to 0.82900 @ 25.00 °C.
pounds per gallon - calc. : 6.815 to 6.898
refractive index :1.42200 to 1.43200 @ 20.00 °C.
melting point : 2.00 to 2.50 °C. @ 760.00 mm Hg
boiling point : 203.00 to 205.00 °C. @ 760.00 mm Hg
boiling point : 71.00 °C. @ 4.00 mm Hg
acid value : 2.00  max.  KOH/g
vapor pressure :0.44900 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 145.00  °F.  TCC  ( 62.78 °C. )
logP (o/w) : 3.56

safety :
most important hazard(s) :Xi - Irritant
  R 36 - Irritating to eyes.
S 02 - Keep out of the reach of children.
S 25 - Avoid contact with eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/39 - Wear suitable clothing and eye/face protection.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :3.00 (μg/capita/day)
 
recommendation for 3-decanone usage levels up to :
  1.0000 % in the fragrance concentrate.
 
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA on the "LIBRARY" link.
publication number : 20
 average usual ppmaverage maximum ppm
baked goods : 8.0000015.00000
beverages(nonalcoholic) : 5.0000010.00000
beverages(alcoholic) : 5.0000010.00000
breakfast cereal : --
cheese : --
chewing gum : 30.0000060.00000
condiments / relishes : --
confectionery froastings : --
egg products : --
fats / oils : --
fish products : --
frozen dairy : 6.0000012.00000
fruit ices : --
gelatins / puddings : --
granulated sugar : --
gravies : --
hard candy : 8.0000015.00000
imitation dairy : 6.0000012.00000
instant coffee / tea : --
jams / jellies : --
meat products : --
milk products : --
nut products : --
other grains : --
poultry : --
processed fruits : --
processed vegetables : --
reconstituted vegetables : --
seasonings / flavors : --
snack foods : --
soft candy : --
soups : --
sugar substitutes : --
sweet sauces : --

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 decan-3-one
(EINECS) number :213-183-9
chemidplus :000928803
EPA Substance Registry Services :928-80-3

references :
 decan-3-one
fl. number :07.151
jecfa number :1118
NIST Chemistry WebBook :3496888694
pubchem :156914

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 decan-3-one
 ethyl heptyl ketone

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl heptanoate
 allyl nonanoate
 allyl octanoate
isoamyl isobutyrate
 bitter orange oil
 blood orange oil
 blood orange oil (citrus sinensis l. var. sanguinello) italy
 blood orange oil (citrus sinensis l. var. tarocco) italy
 cardamom liquid resin
2,4-decadien-1-al
(Z)-4-decen-1-al
4-decen-1-al
(Z)-4-decen-1-al diethyl acetal
(Z)-4-decen-1-ol
 decyl butyrate
(E,E)-2,4-dodecadien-1-ol
 dodecane nitrile
 ethyl (E)-2-decenoate
 ethyl (E)-4-decenoate
 ethyl decanoate
 ethyl palmitate
 ethyl undecylenate
1-furfuryl pyrrole
(E)-geranyl acetone
 geranyl hexanoate
3-hexanone
(Z)-3-hexen-1-yl 2-methyl-2-pentenoate
(E)-2-hexen-1-yl acetate
(Z)-3-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl propionate
 hexyl 2-methyl butyrate
 hexyl phenyl acetate
 jasmin absolute
 mandarin oil italy
 methyl 2-undecynoate
 methyl 2,4-decadienoate
 methyl butyl phenyl acetate
 methyl citronellate
 methyl undecanoate
2-nonanol
(E)-2-nonen-1-yl acetate
 nootkatone
 octanal
 octanal glycol acetal
(E)-2-octen-1-yl acetate
(E)-2-octen-1-yl butyrate
 octyl 2-methyl butyrate
 orange fruit oil
 orange oil
 orange oil bitter
 orange oil terpeneless
 orange peel oil bitter china
 orange peel oil bitter italy
 orange peel oil bitter terpeneless
 orange peel oil sweet c.p. california
 orange peel oil sweet c.p. china
 orange peel oil sweet c.p. egypt
 orange peel oil sweet c.p. florida
 orange peel oil sweet c.p. valencia
 orange peel oil sweet distilled
 phytyl acetate
alpha-sinensal
 tangerine oil
(E)-2-tridecen-1-yl acetate
2-undecanone
(E)-2-undecen-1-al

(odor and/or flavor) used in :
 beeswax cire d'abeille
 citrus
 fruit
 rose
 sandalwood
 waxy
 woody

natural occurrence in :
banana
butter heated butter
lemon oil
mushroom
shrimp cooked shrimp



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