3,6-dimethyl-3-octanol
3-octanol, 3,6-dimethyl-
 
Notes:
None found
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      Product(s):
      04-56500 3,6-DIMETHYL OCTANOL-3-RECTIFIED
       
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3,6-dimethyloctan-3-ol (Click)
CAS Number: 151-19-9Picture of molecule
ECHA EINECS - REACH Pre-Reg: 205-787-6
FDA UNII: MFCD00021829
Nikkaji Web: J100.870F
XlogP3-AA: 3.30 (est)
Molecular Weight: 158.28454000
Formula: C10 H22 O
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: Mixture of diastereo isomers (EFFA, 2010). Stereoisomeric composition to be specified.
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
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Google Patents: Search
US Patents: Search
EU Patents: Search
IBM Patents: Obtain
Pubchem Patents: Search
PubMed: Search
NCBI: Search
Flavis Number: 02.147 (Old)
DG SANTE Food Flavourings: 02.147  3,6-dimethyloctan-3-ol
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.83100 to 0.83700 @  25.00 °C.
Pounds per Gallon - (est).: 6.915 to  6.965
Refractive Index: 1.43400 to 1.44000 @  20.00 °C.
Boiling Point: 202.20 °C. @ 760.00 mm Hg
Boiling Point: 132.00 °C. @ 100.00 mm Hg
Vapor Pressure: 0.072000 mm/Hg @ 25.00 °C. (est)
Flash Point: 180.00 °F. TCC ( 82.22 °C. )
logP (o/w): 3.485 (est)
Soluble in:
 alcohol
 diethyl phthalate
 mineral oil
 water, slightly
 water, 188.9 mg/L @ 25 °C (est)
Insoluble in:
 water
Stability:
 acidic
 basic
 oxidizing
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Organoleptic Properties:
Odor Type: floral
Odor Strength: medium
 fresh  bois de rose  woody  blueberry  sweet  rose  
Odor Description:
at 100.00 %. 
fresh linalool woody blueberry sweet rose
Luebke, William tgsc, (1987)
Substantivity: 12 Hour(s)
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
Penta International
3,6-DIMETHYL OCTANOL-3-RECTIFIED
Sigma-Aldrich: Aldrich
For experimental / research use only.
3,6-Dimethyl-3-octanol
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Safety Information:
Preferred SDS: View
European information :
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.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50  > 5000 mg/kg
(Moreno, 1973n)

oral-rat LD50  > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 797, 1975.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 797, 1975.

Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 3,6-dimethyl-3-octanol usage levels up to:
  20.0000 % in the fragrance concentrate.
 
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
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 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 (EFSA, 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
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Safety References:
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) related to Flavouring Group Evaluation 18 (FGE.18): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical group 6
View page or View pdf
Flavouring Group Evaluation 18, Revision 1 (FGE. 18 Rev1)[1] : Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 90 (FGE.90): Consideration of Aliphatic, acyclic and alicyclic terpenoid tertiary alcohols and structurally related substances evaluated by JECFA (68th meeting)FGE.18Rev1 (2009)
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 18, Revision 2 (FGE.18Rev2): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8.
View page or View pdf
Scientific Opinion on Flavouring Group Evaluation 18, Revision 3 (FGE.18Rev3): Aliphatic, alicyclic and aromatic saturated and unsaturated tertiary alcohols, aromatic tertiary alcohols and their esters from chemical groups 6 and 8.
View page or View pdf
EPI System: View
EPA Substance Registry Services (TSCA): 151-19-9
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 9027
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 2
 3,6-dimethyloctan-3-ol
Chemidplus: 0000151199
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References:
 3,6-dimethyloctan-3-ol
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 151-19-9
Pubchem (cid): 9027
Pubchem (sid): 134973419
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
HMDB (The Human Metabolome Database): Search
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
(E)-beta-methyl iononeFL/FR
aldehydic
 nonanal diethyl acetalFL/FR
citrus
 bergamot oil bergaptene reduced italyFL/FR
 myrcenyl acetateFL/FR
earthy
(Z)-linalool oxide (furanoid)FL/FR
 octyl phenyl acetateFL/FR
floral
isoamyl undecylenateFL/FR
 benzyl alcoholFL/FR
 bois de rose oil brazilFL/FR
 bois de rose oil terpenelessFL/FR
 butyl benzyl etherFL/FR
4-tert-butyl cyclohexane carboxaldehydeFR
 citronellalFL/FR
 citronellyl butyrateFL/FR
 citronellyl propionateFL/FR
 coranol (Firmenich)FR
 coriander seed oilFL/FR
gamma-damasconeFR
(Z)-alpha-damasconeFL/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
 geranyl acetateFL/FR
(E)-geranyl linaloolFL/FR
 globulol 
 hawthorn ethanolFR
 ho leaf oilFR
 ho wood oilFR
beta-iononeFL/FR
(E)-beta-iononeFL/FR
alpha-iononeFL/FR
alpha-ironeFL/FR
 linaloe wood oil mexicoFL/FR
 linaloolFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl anthranilateFL/FR
beta-isomethyl iononeFL/FR
alpha-isomethyl ionone (50% min.)FL/FR
2-methyl octanalFL/FR
 muguet carbinolFL/FR
 musk acetateFR
 neryl acetateFL/FR
 neryl isovalerateFL/FR
 nonanolFL/FR
 orris rhizome absolute (iris pallida)FL/FR
 petitgrain cedrat oilFL/FR
 phenethyl acetateFL/FR
 phenethyl anthranilateFL/FR
 phenethyl phenyl acetateFL/FR
 phenethyl salicylateFL/FR
 phenyl acetaldehyde digeranyl acetalFR
laevo-rose oxideFL/FR
 styralyl formateFL/FR
 styralyl propionateFL/FR
 tetrahydrolinaloolFL/FR
(E)-2-undecen-1-olFL/FR
2-undecen-1-olFL/FR
 vetiver pentanoneFR
fruity
isobutyl furyl propionateFL/FR
(E)-alpha-damasconeFL/FR
 strawberry glycidate 2FL/FR
 tropical iononeFL/FR
green
isodecanalFL/FR
 perilla alcoholFL/FR
 phenyl acetaldehydeFL/FR
herbal
 freesia heptanolFL/FR
powdery
(E)-alpha-methyl ionone (50-60%)FL/FR
spicy
 cubeb oilFL/FR
woody
 bois de rose leaf oil brazilFL/FR
 sandal octanolFR
 
For Flavor
 
No flavor group found for these
isoamyl undecylenateFL/FR
 butyl benzyl etherFL/FR
(Z)-alpha-damasconeFL/FR
isodecanalFL/FR
(Z)-4-decen-1-yl acetateFL/FR
 dihydrolinaloolFL/FR
2',4'-dimethyl acetophenoneFL/FR
 ethyl linalyl etherFL/FR
 freesia heptanolFL/FR
(E)-geranyl linaloolFL/FR
 globulol 
 linaloe wood oil mexicoFL/FR
dextro-linaloolFL/FR
laevo-linaloolFL/FR
(Z)-linalool oxide (furanoid)FL/FR
 linalyl anthranilateFL/FR
beta-isomethyl iononeFL/FR
(E)-beta-methyl iononeFL/FR
(E)-alpha-methyl ionone (50-60%)FL/FR
alpha-isomethyl ionone (50% min.)FL/FR
2-methyl octanalFL/FR
 myrcenyl acetateFL/FR
 nonanal diethyl acetalFL/FR
 octyl phenyl acetateFL/FR
 perilla alcoholFL/FR
 phenethyl anthranilateFL/FR
 phenethyl salicylateFL/FR
 styralyl formateFL/FR
2-undecen-1-olFL/FR
(E)-2-undecen-1-olFL/FR
aldehydic
 nonanolFL/FR
citrus
 bergamot oil bergaptene reduced italyFL/FR
 linaloolFL/FR
 petitgrain cedrat oilFL/FR
 styralyl propionateFL/FR
floral
 bois de rose leaf oil brazilFL/FR
 bois de rose oil brazilFL/FR
 bois de rose oil terpenelessFL/FR
 citronellalFL/FR
 citronellyl propionateFL/FR
 dihydrocarvyl acetateFL/FR
 farnesyl acetateFL/FR
alpha-iononeFL/FR
 muguet carbinolFL/FR
 neryl acetateFL/FR
laevo-rose oxideFL/FR
 tetrahydrolinaloolFL/FR
 tropical iononeFL/FR
fruity
 benzyl alcoholFL/FR
isobutyl furyl propionateFL/FR
 citronellyl butyrateFL/FR
(E)-alpha-damasconeFL/FR
 neryl isovalerateFL/FR
 strawberry glycidate 2FL/FR
green
 geranyl acetateFL/FR
 linalool oxideFL/FR
herbal
 coriander seed oilFL/FR
honey
 phenethyl acetateFL/FR
 phenethyl phenyl acetateFL/FR
 phenyl acetaldehydeFL/FR
spicy
 cubeb oilFL/FR
sweet
 orris rhizome absolute (iris pallida)FL/FR
woody
(E)-beta-iononeFL/FR
beta-iononeFL/FR
alpha-ironeFL/FR
 
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Potential Uses:
 bois de rose rosewoodFR
 floralFR
 potato 
 roseFR
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Occurrence (nature, food, other): note
 potato baked potato
Search  Picture
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Synonyms:
 aprol 100
3,6-dimethyl octan-3-ol
3,6-dimethyloctan-3-ol
 octan-3-ol, 3,6-dimethyl-
3-octanol, 3,6-dimethyl-
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