bergamot acetoacetate
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IUPAC name :(2-methyl-6-methylideneoct-7-en-2-yl) acetate
InChI :InChI=1/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
InChIKey :DCXXKSXLKWAZNO-UHFFFAOYAI
SMILES :CC(=O)OC(C)(C)CCCC(=C)C=C
cas number :69103-01-1
(EINECS) number :273-868-3
molar refractivity :58.67 ± 0.3 cm3
parachor :503.5 ± 4.0 cm3
index of refraction :1.445 ± 0.02
surface tension :27.3 ± 3.0 dyne/cm
density :0.891 ± 0.06 g/cm3
polarizability :23.26 ± 0.5 10-24cm3
XlogP : 3.80
XlogP3-AA : 3.60
molecular weight : 196.2860000 (IUPAC)
formula :C12 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :unspecified

Suppliers :
Vigon :NEOBERGAMATE FORTE
Odor:  CITRUS

organoleptics :
odor type :citrus
odor strength :medium
odor description :¹
at 100.00 %.  
fresh herbal bergamot stem floral buchu
odor sample from :Naarden International
substantivity :12  Hour(s)

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.92400 to 0.93800 @ 20.00 °C.
pounds per gallon - calc. : 7.698 to 7.814
refractive index :1.46200 to 1.46600 @ 20.00 °C.
boiling point : 257.00 to 258.00 °C. @ 760.00 mm Hg
flash point : 195.00  °F.  TCC  ( 90.56 °C. )
logP (o/w) : 3.80

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

safety in use :
 
recommendation for bergamot acetoacetate usage levels up to :
  12.0000 % in the fragrance concentrate.
recommendation for bergamot acetoacetate usage levels up to :
 not for flavor use.

safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
WGK Germany :2
 
 
 
 (2-methyl-6-methylideneoct-7-en-2-yl) acetate
(EINECS) number :273-868-3
chemidplus :069103011
EPA Substance Registry Services :69103-01-1

references :
 (2-methyl-6-methylideneoct-7-en-2-yl) acetate
NIST Chemistry WebBook :69103011
pubchem :3762333

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1987)¹
CosIng :cosmetic data
synonyms :
 acetate de pseudomyrcenyle, normal
 acetic acid esters with turpentine oil myrcene fraction terpene alcohols
2-acetoxy-2-methyl-6-methylene-7-octene
(2-methyl-6-methylideneoct-7-en-2-yl) acetate
 neobergamate
 terpene alcohols acetates

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl nonanoate
 amyl salicylate
isoamyl salicylate
 anisyl propanal / methyl anthranilate schiff's base
beta-bisabolol
 bois de rose oil
 buchu mercaptan
 buchu oxime
isobutyl benzyl carbinol
2-isobutyl thiazole
 butyl tiglate
 cananga fruit oil
 carnation absolute
 carrot seed oil spain
 chamomile isobutyrate
 chrysanthemum ketone
laevo-citronellyl acetate
 citronellyl formate
 coranol
 coriander heptenol
 coriander seed absolute
 coriander seed oil
 cubeb oil
 cumin acetaldehyde
 cuminyl acetate
2-decalinyl acetate
(E)-2-decen-1-al
 dihydrolinalool
 dihydromyrcenyl acetate
 dimethyl benzyl carbinol
2,4-dimethyl cyclohexyl methyl acetate
 dimethyl salicylate
2,4-dimethyl-3-cyclohexene-1-methanol
3,6-dimethyl-3-octanol
 diosphenol
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 farnesene
2-heptanol
 heptyl formate
 herbal pyran
3-hexen-1-al
 ho leaf oil
 ho wood oil
beta-ionol
 ivy carbaldehyde
2,4-ivy carbaldehyde
3,5-ivy carbaldehyde
3,6-ivy carbaldehyde
 ivy dioxolane
(Z)-jasmone
 karo karounde absolute
 lavandin oil
 lavender absolute
 lavender flower oil lithuania
 lavender oil france
 lavender oil greece
 lavender stem oil lithuania
 leafy oxime
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl acetate
dextro-linalyl acetate
laevo-linalyl acetate
 linalyl anthranilate
 linalyl benzoate
 linalyl butyrate
 linalyl formate
 linalyl isobutyrate
 linalyl isovalerate
 linalyl propionate
 mango thiol
 methyl cyclogeranate
alpha-methylene citronellal
 myrcenyl acetate
 myrtle oil
 narcissus absolute
 nerolidyl isobutyrate
 neryl isovalerate
 ocean propanal / methyl anthranilate schiff's base
 ocimen-1-yl acetate
(Z)-beta-ocimene
3-octyl acetate
 octyl phenyl acetate
 orangeflower absolute
 passiflora acetate
 phenethyl acetal
 phenoxyacetaldehyde 50% in benzyl alcohol
 phenyl acetaldehyde diisobutyl acetal
3-phenyl propionaldehyde
isophytol
 potato butyraldehyde
 prenyl salicylate
 propyl cinnamate
isopropyl phenyl acetate
isopropyl quinoline
 pulegone
laevo-rose oxide
 terpineol acetate
 terpinyl isobutyrate
alpha-terpinyl methyl ether
 tetrahydrofurfuryl cinnamate
 tetrahydrolinalool
 tetrahydrolinalyl acetate

(odor and/or flavor) used in :
 bergamot
 chypre
 fern fougere
 fresh
 herbal
 lavender
 tobacco tabac tabaco

natural occurrence in :
not found in nature



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