beta-ionyl acetate
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IUPAC name :4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-yl acetate
InChI :InChI=1/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3
InChIKey :WODKSVNXBYBTQC-UHFFFAOYAC
SMILES :CC1=C(C(CCC1)(C)C)C=CC(C)OC(=O)C
cas number :22030-19-9
(EINECS) number :244-736-2
fema number :3844
coe number :10702
jecfa number :1409
fl. number :09.305
molar refractivity :72.67 ± 0.3 cm3
parachor :588.8 ± 6.0 cm3
index of refraction :1.508 ± 0.02
surface tension :34.2 ± 3.0 dyne/cm
density :0.971 ± 0.06 g/cm3
polarizability :28.80 ± 0.5 10-24cm3
XlogP : 4.50
molecular weight : 236.3498600 (IUPAC)
formula :C15 H24 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9500
fda reg :unspecified
Suppliers :
Bedoukian Research :beta-IONYL ACETATE
≥92.0%, Kosher
Odor:  A raspberry note with natural connotations
Can be used to enhance rose complexes due to its berry character.
Flavor:  woody raspberry
Used in raspberry for seedy notes and for jammy strawberry flavors.
Penta :beta-ionyl acetate
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		sweet berry raspberry violet jam woody
Luebke, William tgsc, (1995)
odor sample from :Bedoukian Research, Inc.
odor description:
at 1.00 % in ethyl alcohol.  		Sweet, woody, ionone-type raspberry notes with floral, seedy and jammy strawberry nuances
Mosciano, Gerard P&F 25, No. 1, 49, (2000)
taste description:
at 1.00 - 20.00 ppm.  		Woody, slightly floral ionone raspberry/berry-like character with jammy floral nuances
Mosciano, Gerard P&F 25, No. 1, 49, (2000)
substantivity :24  Hour(s)
properties :
appearence :colorless clear liquid
assay : 92.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.93400 to 0.94400 @ 25.00 °C.
pounds per gallon - calc. : 7.772 to 7.855
refractive index :1.47500 to 1.48200 @ 20.00 °C.
boiling point : 120.00 °C. @ 2.00 mm Hg
boiling point : 90.00 °C. @ 4.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.00154 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 210.00  °F.  TCC  ( 98.89 °C. )
logP (o/w) : 5.28
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
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 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :ND (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :9.00 (μg/capita/day)
Structure Class :I
 
recommendation for beta-ionyl acetate fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for beta-ionyl acetate flavor 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 :2
 
 
 
 
4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-yl acetate
(EINECS) number :244-736-2
chemidplus :022030199
EPA Substance Registry Services :22030-19-9
references :
 
4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-yl acetate
fl. number :09.305
jecfa number :1409
NIST Chemistry WebBook :22030199
pubchem :667464
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-ol acetate
4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-2-yl acetate
4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-yl acetate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde methyl hexyl acetalFR
 acetoin butyrateFL
 acetyl methyl anthranilateFL/FR
 allyl benzoateFR
 allyl tiglateFL
 ambrette seed absoluteFL/FR
delta6-isoambrettolideFL/FR
isoamyl 2-methyl butyrateFL/FR
isoamyl isovalerateFL/FR
para-anisyl propanalFR
 artemisyl ketoneFL/FR
 benzyl butyrateFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 berry pentadienoateFL/FR
 bisaboleneFL/FR
 blackberry thiophenoneFL/FR
 bornyl valerateFL/FR
 boronia absoluteFL/FR
 buchu mercaptanFL/FR
 butyl anthranilateFL/FR
isobutyl anthranilateFL/FR
isobutyl butyrateFL/FR
 butyl hexanoateFL/FR
isobutyl isovalerateFL/FR
 butyl valerateFL/FR
isobutyl-3-(methyl thio) butyrateFL/FR
 campholene acetateFL/FR
alpha-campholenic alcoholFL/FR
 conifer acetateFL/FR
ortho-cresyl isobutyrateFL/FR
 cyclohexyl ethyl acetateFL/FR
beta-damascenoneFL/FR
alpha-damasconeFL/FR
 davana oilFL/FR
 diethyl dimethyl-2-cyclohexenoneFR
 dihydro-alpha-iononeFL/FR
isodihydrolavandulalFL/FR
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 2-methyl-2-pentenoateFR
 ethyl 3-oxohexanoateFL
2-ethyl butyric acidFL/FR
 ethyl cinnamateFL/FR
 ethyl levulinateFL/FR
 ethyl maltolFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl ortho-anisateFL/FR
 ethyl valerateFL/FR
 filbert hexenoneFL/FR
 fir balsam absoluteFR
 fruity ketalFL/FR
 furfuryl isovalerateFL
(E)-furfurylidene phenyl acetaldehydeFL
 geranyl butyrateFL/FR
 geranyl isovalerateFL/FR
 gooseberry notes 
 heliotropyl acetateFL/FR
 heliotropyl acetoneFL/FR
 heliotropyl isobutyrateFL/FR
 herbal undecanoneFR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hyacinth etherFR
alpha-iononeFL/FR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
 maltyl isobutyrateFL/FR
 maltyl propionateFL/FR
 mango thiolFL/FR
dextro,laevo-menthyl acetateFL/FR
 methyl (E)-cinnamateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl beta-ionolFR
 methyl cinnamateFL/FR
 methyl furfuryl disulfideFL
 methyl heptanoateFL/FR
(E)-beta-methyl iononeFL/FR
iso-alpha-methyl iononeFL/FR
(E)-alpha-methyl ionone (44-50%)FL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
alpha-isomethyl ionone (60% min.)FL/FR
alpha-isomethyl ionone (70% min.)FL/FR
alpha-isomethyl ionone (80% min.)FL/FR
 methyl ionones 
 methyl ionyl acetateFL/FR
 methyl propionateFL/FR
2-methyl-2-pentenoic acidFL/FR
2-methyl-3-pentenoic acidFL/FR
 nerolin fragarolFL/FR
 neryl isobutyrateFL/FR
3-nonen-2-oneFL/FR
(E)-2-octen-1-yl butyrateFL/FR
3-octen-2-oneFL/FR
(E)-2-octen-4-olFL
 octyl propionateFL/FR
 orris root resinoidFL/FR
 osmanthus absoluteFL/FR
 phenethyl butyrateFL/FR
2-phenethyl isothiocyanateFL
 phenethyl pivalateFL/FR
3-phenyl propyl isovalerateFL/FR
 phenyl propyl valerateFL/FR
 pine needle oil dwarfFL/FR
isopropenyl acetateFL/FR
 propyl acetateFL/FR
 propyl formateFL/FR
 propyl heptanoateFL/FR
isopropyl hexanoateFL/FR
 propyl isobutyrateFL/FR
 prune glycidateFR
 raspberry ketoneFL/FR
 raspberry ketone acetateFL/FR
 raspberry ketone methyl etherFL/FR
 raspberry notes 
 rose carboxylateFR
 strawberry furanoneFL/FR
 strawberry glycidate 1FL/FR
 strawberry glycidate 2FL/FR
 strawberry notes 
 styralyl butyrateFL/FR
 tetrahydroionyl acetateFR
 thiogeraniolFL/FR
4-(para-tolyl)-2-butanoneFL/FR
 tropical trithianeFL/FR
 vanilla carboxylateFL/FR
 violet propanolFR
potential uses :
 berry
 cherry
 fruit tropical fruit
 jam
 plum
 raisin
 raspberry
 strawberry jam
 tea
natural occurrence in :    note
 found in nature  

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