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:  Fresh herbal bergamot stem floral buchu
organoleptics :
odor type :citrus
odor strength :medium
odor description:
at 100.00 %.  		fresh herbal bergamot stem floral buchu
Luebke, William tgsc, (1987)
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 :
Category :fragrance agents
 
recommendation for bergamot acetoacetate fragrance usage levels up to :
  12.0000 % in the fragrance concentrate.
recommendation for bergamot acetoacetate flavor 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 :
CosIng :cosmetic data
FMA :listed
synonyms :
 acetate de pseudomyrcenyle, normal
 acetic acid esters with turpentine oil myrcene fraction terpene alcohols
2-acetoxy-2-methyl-6-methylene-7-octene
 bergamot acetoacetate
(2-methyl-6-methylideneoct-7-en-2-yl) acetate
 neobergamate
 terpene alcohols acetates
Similar Products:    note
 amyl acetoacetate
isoamyl acetoacetate
para-anisyl acetoacetate
 benzyl acetoacetate
 butyl acetoacetate
isobutyl acetoacetate
 cinnamyl acetoacetate
 cyclohexyl acetoacetate
 dodecyl acetoacetate
 ethyl 2-ethyl acetoacetate
 ethyl acetoacetate
 geranyl acetoacetate
 heptyl acetoacetate
(Z)-3-hexen-1-yl acetoacetate
 hexyl acetoacetate
 jasmin acetoacetate
laevo-menthyl acetoacetate
 methyl acetoacetate
 spicy acetoacetate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 allyl nonanoateFL/FR
 amyl salicylateFL/FR
isoamyl salicylateFL/FR
 anisyl propanal / methyl anthranilate schiff's baseFR
beta-bisabololFL/FR
 bois de rose oilFL/FR
 buchu mercaptanFL/FR
 buchu oximeFR
isobutyl benzyl carbinolFL/FR
2-isobutyl thiazoleFL/FR
 butyl tiglateFL/FR
 cananga fruit oilFR
 carnation absoluteFR
 carrot seed oil spainFR
 chamomile isobutyrateFR
 chrysanthemum ketoneFR
laevo-citronellyl acetateFL/FR
 citronellyl formateFL/FR
 coranolFR
 coriander heptenolFL/FR
 coriander seed absoluteFL/FR
 coriander seed oilFL/FR
 cubeb oilFL/FR
 cumin acetaldehydeFL/FR
 cuminyl acetateFL/FR
2-decalinyl acetateFR
(E)-2-decen-1-alFL/FR
 dihydrolinaloolFL/FR
 dihydromyrcenyl acetateFR
 dimethyl benzyl carbinolFL/FR
2,4-dimethyl cyclohexyl methyl acetateFR
 dimethyl salicylateFL/FR
2,4-dimethyl-3-cyclohexene-1-methanolFR
3,6-dimethyl-3-octanolFL/FR
 diosphenolFL/FR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 farneseneFL/FR
2-heptanolFL/FR
 heptyl formateFL/FR
 herbal pyranFR
3-hexen-1-alFL/FR
 ho leaf oilFR
 ho wood oilFR
beta-ionolFL/FR
 ivy carbaldehydeFL/FR
2,4-ivy carbaldehydeFL/FR
3,5-ivy carbaldehydeFL/FR
3,6-ivy carbaldehydeFL/FR
 ivy dioxolaneFR
(Z)-jasmoneFL/FR
 karo karounde absoluteFR
 lavandin oilFL/FR
 lavender absoluteFL/FR
 lavender flower oil lithuaniaFL/FR
 lavender oil franceFL/FR
 lavender oil greeceFL/FR
 lavender stem oil lithuaniaFR
 leafy oximeFR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
dextro-linalyl acetateFL/FR
laevo-linalyl acetateFL/FR
 linalyl anthranilateFL/FR
 linalyl benzoateFL/FR
 linalyl butyrateFL/FR
 linalyl formateFL/FR
 linalyl isobutyrateFL/FR
 linalyl isovalerateFL/FR
 linalyl propionateFL/FR
 mango thiolFL/FR
 methyl cyclogeranateFR
alpha-methylene citronellalFR
 myrcenyl acetateFL/FR
 myrtle oilFL/FR
 narcissus absoluteFR
 nerolidyl isobutyrateFR
 neryl isovalerateFL/FR
 ocean propanal / methyl anthranilate schiff's baseFR
 ocimen-1-yl acetateFR
(Z)-beta-ocimeneFL/FR
3-octyl acetateFL/FR
 octyl phenyl acetateFL/FR
 orangeflower absoluteFL/FR
 passiflora acetateFL/FR
 phenethyl acetalFR
 phenoxyacetaldehyde 50% in benzyl alcoholFR
 phenyl acetaldehyde diisobutyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
isophytolFL/FR
 potato butyraldehydeFL
 prenyl salicylateFL/FR
 propyl cinnamateFL/FR
isopropyl phenyl acetateFL/FR
isopropyl quinolineFR
 pulegoneFL/FR
laevo-rose oxideFL/FR
 terpineol acetateFR
 terpinyl isobutyrateFL/FR
alpha-terpinyl methyl etherFL/FR
 tetrahydrofurfuryl cinnamateFL/FR
 tetrahydrolinaloolFL/FR
 tetrahydrolinalyl acetateFR
potential uses :
 bergamot
 chypre
 fern fougere
 fresh
 herbal
 lavender
 tobacco tabac tabaco
natural occurrence in :    note
 not found in nature  

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