cyclohexanone
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IUPAC name :cyclohexanone
InChI :InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKey :JHIVVAPYMSGYDF-UHFFFAOYAY
SMILES :C1CCC(=O)CC1
cas number :108-94-1
(EINECS) number :203-631-1
eu annex :606-010-00-7
beilstein number :0385735
fema number :3909
coe number :11047
jecfa number :1100
fl. number :07.148
molar refractivity :27.80 ± 0.3 cm3
parachor :245.8 ± 6.0 cm3
index of refraction :1.452 ± 0.02
surface tension :32.5 ± 3.0 dyne/cm
density :0.953 ± 0.06 g/cm3
polarizability :11.02 ± 0.5 10-24cm3
XlogP : 0.90
XlogP3 : 0.80
molecular weight : 98.1430000 (IUPAC)
formula :C6 H10 O
BioActivity Analysis :17389954
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :177.2250

Suppliers :
Penta :cyclohexanone
Pfaltz & Bauer :Cyclohexanone
99.8%
SAFC Global® :Cyclohexanone
99.8%
TCI AMERICA :Cyclohexanone
>99.0%(GC)

organoleptics :
odor type :minty
odor strength :medium ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  
minty acetone

properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.94700 to 0.95000 @ 25.00 °C.
pounds per gallon - calc. : 7.880 to 7.905
refractive index :1.44700 to 1.45300 @ 20.00 °C.
melting point : -47.00 °C. @ 760.00 mm Hg
boiling point : 154.00 to 156.00 °C. @ 760.00 mm Hg
vapor pressure :4.33000 mm/Hg @ 25.00 °C.
vapor density :3.4 ( Air = 1 )
flash point : 116.00  °F.  TCC  ( 46.67 °C. )
logP (o/w) : 0.81

safety :
most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 20 - Harmful by inhalation.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat   [sex: M,F]  1705.00  mg/kg
(Kohli et al., 1967)

Oral-Rat   [sex: M,F]  1840.00  mg/kg
(Deichmann & LeBlanc, 1943)

Oral-Rat   [sex: M,F]  1620.00  mg/kg
(Smyth et al., 1969a)

Oral-Rat   [sex: M,F]  1800.00  mg/kg
(Gupta et al., 1979)

Oral-Mouse   [sex: M,F]  2070.00  mg/kg
(Gupta et al., 1979)

Gavage-Rabbit   [sex: M]  1600.00  mg/kg
(Treon et al., 1943)

Intraperitoneal-Rabbit   [sex: M]  1540.00  mg/kg
(Gupta et al., 1979)

Intraperitoneal-Guineapig   [sex: M]  930.00  mg/kg
(Price, 1951)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  1.00  ml/kg
American Industrial Hygiene Association Journal. Vol. 30, Pg. 470, 1969.

Subcutaneous-Rat  2170.00  mg/kg

Inhalation Toxicity(LC50) : 
  Inhalation-Rat  8000.00  ppm/4H
  Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 18, 1974.

Inhalation-Mammal ?  25000.00  mg/m3
  
 

safety in use :
Category :food contact microporous polymeric filters
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.12 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.10 (μg/capita/day)
 
recommendation for cyclohexanone fragrance usage levels up to :
 not for fragrance use.
recommendation for cyclohexanone flavor usage levels up to :
 not for flavor use.

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
IUCLID :view
EPA-Iris :IRIS
NIOSH International Chemical Safety Cards :search
NIOSH Pocket Guide :search
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Carcinogenic Potency Database :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1915
 
WGK Germany :1
 
 
 
 
cyclohexanone
(EINECS) number :203-631-1
RTECS :108-94-1
chemidplus :000108941
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :108-94-1
dtp/nci :5711

references :
 
cyclohexanone
fl. number :07.148
jecfa number :1100
NIST Chemistry WebBook :3418309825
pubchem :151080

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
FDA Listing of Food Additive Status Part I (A through GView
FDA Listing of Food Additive Status Part II (H through ZView
Household Products : Search
synonyms :
 anon
 cycloyhexyl ketone
ketohexamethylene
 hexanon
 hytrol o
 nadone
 pimelic ketone
 sextone

soluble in :
 alcohol
 water, 25000 mg/L @ 25C

natural occurrence in :    note
 brassica napus ssp. oleifera S
 musa spp. S
 passiflora mucronata S
 vriesea gladioliflora S

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