campholene acetate
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IUPAC name :2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate
InChI :InChI=1/C12H20O2/c1-9-5-6-11(12(9,3)4)7-8-14-10(2)13/h5,11H,6-8H2,1-4H3/t11-/m0/s1
InChIKey :HBRWKAJTMKFEQR-NSHDSACABQ
SMILES :CC1=CC[C@H](C1(C)C)CCOC(=O)C
cas number :36789-59-0
(EINECS) number :253-212-2
fema number :3657
jecfa number :969
fl. number :09.289
molar refractivity :56.96 ± 0.3 cm3
parachor :482.6 ± 6.0 cm3
index of refraction :1.453 ± 0.02
surface tension :27.6 ± 3.0 dyne/cm
density :0.932 ± 0.06 g/cm3
polarizability :22.58 ± 0.5 10-24cm3
XlogP : 3.00
XlogP3-AA : 2.70
molecular weight : 196.2860000 (IUPAC)
formula :C12 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :unspecified

Suppliers :
IFF :Trimenal Acetate 399™
1% ETOH, Kosher
Odor:  Raspberry, Jammy
Nanjing :(S)-2,2,3-trimethylcyclopent-3-ene-1-ethyl acetate
Organica Aromatics :NATURANATE
NLT 90%(sum of isomers)
Penta :campholene acetate

organoleptics :
odor type :jammy
odor strength :medium
odor description :
at 100.00 %.  
jammy raspberry

properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.80200 to 0.82200 @ 20.00 °C.
pounds per gallon - calc. : 6.681 to 6.848
specific gravity :0.94300 to 0.94900 @ 25.00 °C.
pounds per gallon - calc. : 7.847 to 7.897
refractive index :1.36000 to 1.37000 @ 20.00 °C.
refractive index :1.45300 to 1.46000 @ 20.00 °C.
boiling point : 226.00 to 227.00 °C. @ 760.00 mm Hg
vapor pressure :0.07900 mm/Hg @ 25.00 °C.
flash point : 62.00  °F.  TCC  ( 16.67 °C. )
logP (o/w) : 3.82
shelf life : 12.00 month(s) or longer if stored properly.
storage :refrigerate in tightly sealed containers.

safety :
Oral Toxicity(LD50) :
  Gavage-Rat   [sex: M]  4640.00  mg/kg
(Piccirillo et al., 1979)

Gavage-Rat   [sex: F]  3000.00  mg/kg
(Piccirillo et al., 1979)

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.061 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :ND (μg/capita/day)
 
recommendation for campholene acetate usage levels up to :
  0.5000 % in the fragrance concentrate.
recommendation for campholene acetate usage levels up to :
  2.0000 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
 
 
 
 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate
(EINECS) number :253-212-2
chemidplus :036789590
EPA Substance Registry Services :36789-59-0

references :
 2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate
fl. number :09.289
jecfa number :969
pubchem :3739435

other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
1-acetoxy-2-2,2,3-trimethyl-3-cyclopentenyl ethane
 trimenal acetate
(S)-2,2,3-trimethyl cyclopent-3-ene-1-ethyl acetate
2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]ethyl acetate
2-2,2,3-trimethyl-3-cyclopentenyl ethyl acetate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
isoamyl isovalerate
para-anisyl propanal
 berry hexanoate
isobutyl isovalerate
 butyl valerate
 conifer acetate
 cyclohexyl ethyl acetate
beta-damascenone
 dihydro-alpha-ionone
 ethyl ortho-anisate
 geranyl butyrate
 heliotropyl acetone
 herbal undecanone
 hyacinth ether
beta-ionyl acetate
 mango thiol
 neryl isobutyrate
 octyl propionate
3-phenyl propyl isovalerate
 propyl acetate
 prune glycidate
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 raspberry notes
4-(para-tolyl)-2-butanone

(odor and/or flavor) used in :
 berry
 raspberry

natural occurrence in :
found in nature



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