4-heptanone
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IUPAC name :heptan-4-one
InChI :InChI=1/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
InChIKey :HCFAJYNVAYBARA-UHFFFAOYAM
SMILES :CCCC(=O)CCC
cas number :123-19-3
(EINECS) number :204-608-9
eu annex :606-027-00-X
beilstein number :1699049
fema number :2546
coe number :2034
jecfa number :287
fl. number :07.058
molar refractivity :34.50 ± 0.3 cm3
parachor :315.7 ± 4.0 cm3
index of refraction :1.403 ± 0.02
surface tension :24.9 ± 3.0 dyne/cm
density :0.808 ± 0.06 g/cm3
polarizability :13.68 ± 0.5 10-24cm3
XlogP : 1.80
molecular weight : 114.1854600 (IUPAC)
formula :C7 H14 O
NMR Predictor :Predict
 
 
export tariff code :2914.10
fda reg :172.515
Suppliers :
Cargill :4-HEPTANONE
natural, Kosher
Odor:  Fruity, Pineapple
Mooreganics :4-Heptanone (Dipropyl Ketone)
Natural (Organic Compliant)
Odor:  PENETRATING FRUITY, PINEAPPLE-LIKE
Penta :butyrone
SAFC Global® :4-Heptanone
≥97%
Odor:  apple; banana; cheese; nutty; peanut; pineapple; strawberry
Vigon :Heptanone-4
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		fruity cheese sweet cognac pineapple
odor description:
Diffusive, fruity, cheesy, sweet, tutti-frutti, cognac and pineapple nuances
Mosciano, Gerard P&F 23, No. 1, 33, (1998)
taste description:
at 4.00 ppm.  		Fruity, diffusive, cheesy and ketonic
Mosciano, Gerard P&F 23, No. 1, 33, (1998)
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.81500 to 0.81800 @ 25.00 °C.
pounds per gallon - calc. : 6.782 to 6.807
refractive index :1.40500 to 1.40800 @ 20.00 °C.
melting point : -33.00 °C. @ 760.00 mm Hg
boiling point : 144.00 to 145.00 °C. @ 760.00 mm Hg
vapor pressure :6.12000 mm/Hg @ 25.00 °C.
vapor density :3.93 ( Air = 1 )
flash point : 120.00  °F.  TCC  ( 48.89 °C. )
logP (o/w) : 1.73
safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 20 - Harmful by inhalation.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    3049.00  mg/kg
(Carpenter et al., 1974)

intravenous-Mouse    271.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  5660.00  ul/kg

Inhalation Toxicity(LC50) : 
  Inhalation-Rat  2690.00  ppm/6H
  
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.90 (μg/capita/day)
 
recommendation for 4-heptanone fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for 4-heptanone flavor usage levels up to :
  30.0000 ppm in the flavor.
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
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2710
 
WGK Germany :2
 
 
 
 
heptan-4-one
(EINECS) number :204-608-9
RTECS :123-19-3
chemidplus :000123193
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :123-19-3
dtp/nci :8692
references :
 
heptan-4-one
fl. number :07.058
jecfa number :287
NIST Chemistry WebBook :3598422614
pubchem :173283
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 butyrone
 di-N-propyl ketone
 dipropyl ketone
 heptan-4-one
4-heptanone
 propyl ketone
soluble in :
 alcohol
 water, 3200 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetoin butyrateFL
 acetyl propionylFL/FR
 allyl 10-undecenoateFL/FR
 allyl 3,5,5-trimethyl hexanoateFL/FR
 allyl cinnamateFL/FR
 allyl cyclohexyl acetateFL/FR
 allyl cyclohexyl butyrateFL/FR
 allyl cyclohexyl propionateFL/FR
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl octanoateFL/FR
 allyl sorbateFL/FR
(E,E)-allyl sorbateFL/FR
isoamyl 3-methyl thiopropionateFL
 amyl hexanoateFL/FR
 amyl propionateFL/FR
 benzyl ethyl etherFL/FR
 berry pentadienoateFL/FR
isobutyl 2-butenoateFL/FR
 butyl butyrateFL/FR
isobutyl butyrateFL/FR
 butyl butyryl lactateFL/FR
isobutyl decanoateFL/FR
isobutyl hexanoateFL/FR
isobutyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl propionateFL/FR
 butyl valerateFL/FR
 butyric acidFL
isobutyric acidFL
 cinnamyl isobutyrateFL/FR
 cyclohexyl acetic acidFL
 cyclohexyl carboxylic acidFL/FR
 cyclohexyl hexanoateFL/FR
 decyl propionateFL/FR
2,4-dimethyl-2-pentenoic acidFL
 ethyl (Z)-4-octenoateFL/FR
 ethyl 3-(2-furyl) propanoateFL
 ethyl 3-hexenoateFL/FR
 ethyl 3-methyl valerateFL/FR
 ethyl butyrateFL/FR
 ethyl cyclohexane propionateFL/FR
 ethyl cyclohexyl carboxylateFL
 ethyl formateFL/FR
 ethyl heptanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl salicylateFL/FR
 ethyl undecanoateFL/FR
2-ethyl-4-butanolFL/FR
 filbert hexenoneFL/FR
 furfuryl valerateFL
 galbanum oxyacetateFR
(E,E)-2,4-heptadien-1-olFL
2,3-heptane dioneFL/FR
 hexanal diethyl acetalFL/FR
 hexanoic acidFL/FR
(E)-2-hexen-1-alFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexenoic acidFL
 methyl (Z)-4-octenoateFL/FR
 methyl 2-hexenoateFL/FR
 methyl 2-methyl butyrateFL/FR
2-methyl 3-(methyl thio) furan 10% in triacetinFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl isovalerateFL/FR
2-methyl butyric acidFL/FR
2-methyl heptanoic acidFL/FR
 methyl hexanoateFL/FR
2-methyl hexanoic acidFL/FR
5-methyl hexanoic acidFL
 methyl isovalerateFL/FR
 methyl octenoateFL/FR
4-methyl pentanoic acidFL
S-(methyl thio) butyrateFL
 methyl thiol isovalerateFL
2-methyl valeric acidFL/FR
3-methyl valeric acidFL
2-methyl-2-hexenoic acidFL
4-methyl-2-penten-1-alFL
2-methyl-4-pentenoic acidFL
 nonanoic acidFL
2-nonanolFL/FR
 nutty quinoxalineFL/FR
 octanoic acidFL/FR
(E)-2-octenoic acidFL
 orange oil bitterFL/FR
(E)-2-pentenoic acidFL
4-pentenoic acidFL
 pineapple hydroxyhexanoateFL/FR
 prenyl hexanoateFL/FR
isopropyl hexanoateFL/FR
isopropyl isobutyrateFL/FR
 propyl propionateFL/FR
 sorbyl butyrateFL/FR
 sorbyl propionateFL/FR
 tropical 3-thiobutyrateFL/FR
 undecanoic acidFL/FR
potential uses :
 apple
 banana
 coffee
 cognac
 fruit
 nut peanut
 papaya
 pear
 pineapple
 tobacco tabac tabaco
 tropical
natural occurrence in :    note
 apple juice  
 bread  
 cabbage  
 chicken fat  
 coffee  
 papaya  
 peanut roasted peanut  
 pear  
 potato baked potato  
 tobacco smoke  

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