3,6-dimethyl-3-octanol
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IUPAC name :3,6-dimethyloctan-3-ol
InChI :InChI=1/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3
InChIKey :NPHCXUPGMINOPP-UHFFFAOYAF
SMILES :CCC(C)CCC(C)(CC)O
cas number :151-19-9
(EINECS) number :205-787-6
fl. number :02.147
molar refractivity :49.83 ± 0.3 cm3
parachor :439.2 ± 4.0 cm3
index of refraction :1.433 ± 0.02
surface tension :27.6 ± 3.0 dyne/cm
density :0.826 ± 0.06 g/cm3
polarizability :19.75 ± 0.5 10-24cm3
XlogP : 3.70
molecular weight : 158.2810800 (IUPAC)
formula :C10 H22 O
BioActivity Analysis :71705
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Sigma-Aldrich-Aldrich :3,6-Dimethyl-3-octanol
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organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		fresh linalool woody blueberry sweet rose
Luebke, William tgsc, (1987)
odor sample from :Fritzsche Dodge & Olcott, Inc.
substantivity :12  Hour(s)
properties :
appearence :colorless clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.83100 to 0.83700 @ 25.00 °C.
pounds per gallon - calc. : 6.915 to 6.965
refractive index :1.43400 to 1.44000 @ 20.00 °C.
boiling point : 202.00 to 203.00 °C. @ 760.00 mm Hg
flash point : 180.00  °F.  TCC  ( 82.22 °C. )
logP (o/w) : 3.60
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) : 
  Oral-Rat    >5000.00  mg/kg
(Moreno, 1973n)

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

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.0012 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :540 (μg/person/day)
Structure Class :II
 
recommendation for 3,6-dimethyl-3-octanol fragrance 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
 
 
 
 
3,6-dimethyloctan-3-ol
(EINECS) number :205-787-6
chemidplus :000151199
EPA Substance Registry Services :151-19-9
dtp/nci :5613
references :
 
3,6-dimethyloctan-3-ol
fl. number :02.147
NIST Chemistry WebBook :2266806236
pubchem :152209
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
synonyms :
 aprol 100
3,6-dimethyl octan-3-ol
3,6-dimethyloctan-3-ol
soluble in :
 alcohol
 diethyl phthalate
 mineral oil
 water, slightly
insoluble in :
 water
stability :
 acidic
 basic
 oxidizing
potential blenders :    note
isoamyl undecylenateFL/FR
 benzyl alcoholFL/FR
 bergamot oil bergaptene freeFL/FR
 bois de rose leaf oil brazilFL/FR
 bois de rose oilFL/FR
 bois de rose oil terpenelessFL/FR
 butyl benzyl etherFL/FR
4-tert-butyl cyclohexane carboxaldehydeFR
isobutyl furyl propionateFL/FR
 citronellalFL/FR
 citronellyl butyrateFL/FR
 citronellyl propionateFL/FR
 coranolFR
 coriander seed oilFL/FR
 cubeb oilFL/FR
(E)-alpha-damasconeFL/FR
(Z)-alpha-damasconeFL/FR
gamma-damasconeFR
isodecanalFL/FR
(Z)-4-decen-1-yl acetateFL/FR
 dihydrocarvyl acetateFL/FR
 dihydrolinaloolFL/FR
2',4'-dimethyl acetophenoneFL/FR
2,4-dimethyl cyclohexyl methyl acetateFR
 ethyl linaloolFR
 ethyl linalyl acetalFR
 ethyl linalyl acetateFR
 ethyl linalyl etherFL/FR
 farnesyl acetateFL/FR
 floral pyranFR
 floral pyranolFR
 freesia heptanolFL/FR
 geranyl acetateFL/FR
(E)-geranyl linaloolFL/FR
 globulol 
 hawthorn ethanolFR
 ho leaf oilFR
 ho wood oilFR
(E)-beta-iononeFL/FR
alpha-iononeFL/FR
beta-iononeFL/FR
alpha-ironeFL/FR
 linaloe wood oil mexicoFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
(Z)-linalool oxide (furanoid)FL/FR
 linalyl anthranilateFL/FR
(E)-beta-methyl iononeFL/FR
iso-alpha-methyl iononeFL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
 methyl ionone gamma supremeFL/FR
2-methyl octanalFL/FR
 muguet carbinolFL/FR
 musk acetateFR
 myrcenyl acetateFL/FR
 neryl acetateFL/FR
 neryl isovalerateFL/FR
 nonanal diethyl acetalFL/FR
 nonanolFL/FR
 octyl phenyl acetateFL/FR
 orris absoluteFL/FR
 perilla alcoholFL/FR
 petitgrain cedrat oilFL/FR
 phenethyl acetateFL/FR
 phenethyl anthranilateFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl salicylateFL/FR
 phenyl acetaldehydeFL/FR
 phenyl acetaldehyde digeranyl acetalFR
laevo-rose oxideFL/FR
 sandal octanolFR
 strawberry glycidate 2FL/FR
 styralyl formateFL/FR
 styralyl propionateFL/FR
 tetrahydrolinaloolFL/FR
 tropical iononeFL/FR
(E)-2-undecen-1-olFL/FR
2-undecen-1-olFL/FR
 vetiver pentanoneFR
potential uses :
 bois de rose rosewood
 floral
 rose
natural occurrence in :    note
 not found in nature  

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