myrcenyl acetate
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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 :1118-39-4
% from :20.00% to 40.00%
(EINECS) number :214-262-0
beilstein number :1768049
coe number :10857
fl. number :09.669
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
molecular weight : 196.2860000 (IUPAC)
formula :C12 H20 O2
NMR Predictor :Predict
 
 
IUPAC name :2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl acetate
InChI :InChI=1/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
InChIKey :IGODOXYLBBXFDW-UHFFFAOYAB
SMILES :CC1CCC(C=C1)(C(C)C)OC(=O)C
cas number :80-26-2
% from :5.00% to 25.00%
(EINECS) number :201-265-7
beilstein number :3198769
fema number :3047
coe number :205
fl. number :09.015
molar refractivity :57.29 ± 0.4 cm3
parachor :486.4 ± 6.0 cm3
index of refraction :1.467 ± 0.03
surface tension :30.8 ± 5.0 dyne/cm
density :0.95± 0.1 g/cm3
polarizability :22.71 ± 0.5 10-24cm3
XlogP : 3.10
molecular weight : 196.2860000 (IUPAC)
formula :C12 H20 O2
NMR Predictor :Predict
 
 
export tariff code :2915.39.9050
fda reg :unspecified
Suppliers :
Berje :Myrcenyl Acetate
IFF :Myrcenyl Acetate
Odor:  Fresh. clean, citrus, metallic, pear, lavender, floral complex.
IFF :pseudoLinalyl Acetate
≥80% (sum of isomers)
Odor:  This product has refreshing bergamot and lavender-like notes with a slight nutmeg suggestion.
John D. Walsh :Myrcenyl Acetate
John D. Walsh :Neobergamate Forte
Moellhausen :bergamyl acetate
>95% min. nature identical kosher
Odor:  fresh floral, slightly fruity, bergamot note
Penta :myrcenyl acetate
Penta :pseudolinalyl acetate
organoleptics :
odor type :citrus
odor strength :medium
odor description :¹
at 100.00 %.  		citrus bergamot lavender floral woody nutmeg
odor sample from :International Flavors & Fragrances Inc.
substantivity :6 hour(s) at 100.00 %
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91500 to 0.92100 @ 25.00 °C.
pounds per gallon - calc. : 7.614 to 7.664
specific gravity :0.90500 to 0.91300 @ 20.00 °C.
pounds per gallon - calc. : 7.539 to 7.606
refractive index :1.45600 to 1.46200 @ 20.00 °C.
boiling point : 256.00 to 257.00 °C. @ 760.00 mm Hg
flash point : 180.00  °F.  TCC  ( 82.22 °C. )
logP (o/w) : 3.66
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) :
  Oral-Rat    6300.00  mg/kg
(Moreno, 1972h)

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

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :8.60 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
recommendation for myrcenyl acetate usage levels up to :
  20.0000 % in the fragrance concentrate.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : 2.0000010.00000
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
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
 
 
 
 (2-methyl-6-methylideneoct-7-en-2-yl) acetate
(EINECS) number :214-262-0
chemidplus :001118394
EPA Substance Registry Services :1118-39-4
 
 
 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl acetate
(EINECS) number :201-265-7
RTECS :OT0200000 for 80-26-2
chemidplus :008007350
EPA Substance Registry Services :80-26-2
references :
 (2-methyl-6-methylideneoct-7-en-2-yl) acetate
fl. number :09.669
NIST Chemistry WebBook :1118394
pubchem :157520
 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl acetate
fl. number :09.015
NIST Chemistry WebBook :2687434629
pubchem :688299
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1987)¹
CosIng :cosmetic data
synonyms :
 acetic acid myrcenyl ester
neobergamate forte
 bergamyl acetate
pseudolinalyl acetate
2-methyl-6-methylene-7-octen-2-ol acetate
2-methyl-6-methylene-7-octen-2-yl acetate
(2-methyl-6-methylideneoct-7-en-2-yl) acetate
3-methylene-7-methyl-1-octen-7-yl acetate
soluble in :
 alcohol
insoluble in :
 water
stability :
 alcoholic lotion
 antiperspirant
 deo stick
 detergent
 fabric softener
 shampoo
 soap
(odor and/or flavor) blends with :
 bergamot mint oil
 dihydromyrcenyl acetate
 ethyl linalool
 farnesene
 linalyl acetate
dextro-linalyl acetate
laevo-linalyl acetate
 linalyl isovalerate
 mace absolute
alpha-methylene citronellal
 neryl isovalerate
 nutmeg oil
 ocimen-1-yl acetate
 tetrahydrolinalyl acetate
(odor and/or flavor) used in :
 bergamot
 chypre
 citrus
 clean
 fern fougere
 floral
 fresh
 herbal
 lavender
 tobacco tabac tabaco
 woody
natural occurrence in :
not found in nature



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