cyclohexyl ethyl acetate
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IUPAC name :2-cyclohexylethyl acetate
InChI :InChI=1/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
InChIKey :NOTFZGFABLVTIG-UHFFFAOYAG
SMILES :CC(=O)OCCC1CCCCC1
cas number :21722-83-8
(EINECS) number :244-543-3
beilstein number :2244135
fema number :2348
coe number :218
jecfa number :964
fl. number :09.028
molar refractivity :48.03 ± 0.3 cm3
parachor :428.6 ± 4.0 cm3
index of refraction :1.444 ± 0.02
surface tension :31.7 ± 3.0 dyne/cm
density :0.943 ± 0.06 g/cm3
polarizability :19.04 ± 0.5 10-24cm3
XlogP : 3.50
molecular weight : 170.2487200
formula :C10 H18 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :172.515

Suppliers :
IFF :Cyclohexyl Ethyl Acetate
≥98% (main peak)
Odor:  A bright minty odor of modest strength having rose and fruity qualities. Pineapple, raspberry, apple, sweet.
Inoue :CYCLOHEXYL ETHYL ACETATE
John D. Walsh :Cyclohexyl Ethyl Acetate
Penta :cyclohexane ethyl acetate
Sigma-Aldrich-SAFC :Cyclohexaneethyl acetate
≥98%
Odor:  fruity; sweet

organoleptics :
odor type :floral
odor strength :medium
odor description :¹
at 100.00 %.  
mint rose raspberry plant-like plastic green
odor sample from :International Flavors & Fragrances Inc.
substantivity :32  Hour(s)

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.94400 to 0.95200 @ 25.00 °C.
pounds per gallon - calc. : 7.855 to 7.922
specific gravity :0.94500 to 0.95300 @ 20.00 °C.
pounds per gallon - calc. : 7.873 to 7.939
refractive index :1.44500 to 1.45000 @ 20.00 °C.
boiling point : 222.00 °C. @ 760.00 mm Hg
boiling point : 97.00 to 98.00 °C. @ 15.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 175.00  °F.  TCC  ( 79.44 °C. )
logP (o/w) : 3.30

safety :
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    3200.00  mg/kg
(Wohl, 1974c)

Oral-Rat    2190.00  mg/kg
(Moreno, 1978h)

Dermal Toxicity(LD50) :
  Skin-Rabbit  5000.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.97 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :ND (μg/capita/day)
 
recommendation for cyclohexyl ethyl acetate usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for cyclohexyl ethyl acetate usage levels up to :
  20.0000 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
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :1
 
 
 
 2-cyclohexylethyl acetate
(EINECS) number :244-543-3
RTECS :AG5095000 for 21722-83-8
chemidplus :021722838
EPA Substance Registry Services :21722-83-8

references :
 2-cyclohexylethyl acetate
fl. number :09.028
jecfa number :964
NIST Chemistry WebBook :636452088
pubchem :172852

other :
reference : Luebke, William tgsc, (1988)¹
synonyms :
 acetic acid cyclohexyl ethyl ester
 cyclohexane ethanol acetate
 cyclohexane ethyl acetate
 cyclohexanethanyl acetate
2-cyclohexyl ethyl acetate
2-cyclohexylethyl acetate
 hexahydrophenethyl acetate
 hexahydrophenyl ethyl acetate

soluble in :
 alcohol

insoluble in :
 water

stability :
 acid cleaner
 alcoholic lotion
 antiperspirant
 bleach
 deo stick
 detergent
 fabric softener
 hard surface cleaner
 shampoo
 soap

(odor and/or flavor) blends with :
para-anisyl propanal
 berry hexanoate
 biphenyl
isobutyl isovalerate
 butyl valerate
 campholene acetate
 citronellyl acetate
 conifer acetate
homocuminic aldehyde
beta-damascenone
gamma-damascone
2-decalinol
 dihydro-alpha-ionone
 dimethyl benzyl carbinol
 ethyl formate
(E)-ethyl geranate
 ethyl ortho-anisate
 galbanum resinoid
 geranium absolute
 geranium concrete
 geranium oil china
 geranyl butyrate
 geranyl formate
 heliotropyl acetone
 heptyl phenyl acetate
 herbal undecanone
(Z)-3-hexen-1-ol
(Z)-3-hexen-1-yl phenyl acetate
alpha-hexyl cinnamaldehyde dimethyl acetal
 hexyl heptanoate
 hexyl phenyl acetate
 hyacinth absolute
 hyacinth butanal
 hyacinth ether
beta-ionyl acetate
 ivy leaf absolute
 leather cyclohexanol
laevo-menthyl acetate
5-methyl-5-hexen-2-one
 muguet butanol
 muguet carbinol
 narcissus acetate
 neryl isobutyrate
2-nonyn-1-al dimethyl acetal
 octyl propionate
 phenethyl cinnamate
 phenethyl formate
 phenethyl isopropyl ether
 phenethyl oxyacetaldehyde
 phenethyl tiglate
 phenyl acetaldehyde dimethyl acetal
3-phenyl propionaldehyde
(R)-2-phenyl propyl alcohol
3-phenyl propyl isovalerate
 phenyl propyl phenyl acetate
4-phenyl-2-butanol
 propyl acetate
 prune glycidate
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
(Z)-rose oxide
 rose pyran
4-(para-tolyl)-2-butanone

(odor and/or flavor) used in :
 balsam
 floral
 raspberry
 rose

natural occurrence in :
not found in nature



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