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3,5,5-trimethyl hexanol

Chemical Structure

General Material Information

Preferred name 3,5,5-trimethyl hexanol
Trivial Name 3,5,5-Trimethyl-1-hexanol
Short Description 3,5,5-trimethyl-1-hexanol
Formula C9 H20 O
CAS Number 3452-97-9
Deleted CAS Number 140237-16-7
FEMA Number 3324
Flavis Number 2.055
ECHA Number 222-376-7
FDA UNII O5KUD6I57K
Nikkaji Number J142.877B
MDL MFCD00036138
COE Number 702
xLogP3-AA 3.00 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 268 3,5,5-trimethyl-1-hexanol
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 3452-97-9 ; 3,5,5-TRIMETHYL-1-HEXANOL
Synonyms
  • alcohol C-9 oxo
  • tert- butyl isopentanol
  • green hexanol
  • hexan-1-ol, 3,5,5-trimethyl-
  • 1-hexanol, 3,5,5-trimethyl-
  • iso nonanol
  • iso nonyl alcohol
  • iso nonyl alcohol, linear
  • nonylol
  • 3,5,5-trimethyl hexan-1-ol
  • trimethyl hexanol
  • trimethyl hexyl alcohol
  • 3,5,5-trimethyl-1-hexanol
  • 3,5,5-trimethylhexan-1-ol
  • 3,5,5-trimethylhexanol
  • 3,5,5-trimethylhexan-1-ol
  • 1-Hexanol, 3,5,5-trimethyl-
  • 3,5,5-Trimethyl-1-hexanol
  • 3,5,5-Trimethylhexanol
  • i-Nonyl alcohol
  • 3,5,5-Trimethylhexyl alcohol
  • NSC 83151
  • NSC 97226

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31198
FooDB:FDB003214
Export Tariff Code:2905.19.9090
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 144.25759887695
Specific gravity @ 20 °C
Pounds per Gallon 6.898 to 6.914
Refractive Index 1.432 to 1.434 @ 20 °C
Boiling Point 193 to 194°C @ 760 mm Hg
Vapor Pressure 0.119 mmHg @ 25 °C
Flash Point TCC Value 81.11 °C TCC
logP (o/w) 2.976 est
Solubility
acetone Yes
alcohol Yes
ether Yes
water, 572 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Green
grassy, green, weedy, floral, earthy, aldehydic, hay, leafy, herbal, cooling, camphoreous, woody, melon, berry
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 16 hour(s) at 100.00 %
Luebke, William tgsc, (1983) At 10.00 % in dipropylene glycol. grassy green weedy floral earthy aldehydic hay straw leaf
Mosciano, Gerard P&F 23, No. 5, 49, (1998) At 5.00 %. Green, floral, herbal, cooling, camphoreous, woody, melon and berry
Flavor Type: Green
green, cooling, herbal, woody, musty, berry, melon, minty
Mosciano, Gerard P&F 23, No. 5, 49, (1998) At 10.00 ppm. Green, cooling, herbal, woody, musty, berry, melon, with minty nuances

Occurrences

Potential Uses

Applications
Odor purposes Aldehydic, Berry, Currant, Earth, Grape, Green, Herbal, Licorice, Melon
Flavoring purposes Tea
Other purposes Grass, Natural, Solvents
Cosmetic purposes Fragrance, Solvents

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn N - Harmful, Dangerous for the environment.
R 22 - Harmful if swallowed.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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 37/39 - Wear suitable gloves and eye/face protection.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavor and fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 3,5,5-trimethyl hexanol usage levels up to:
1.0000 % in the fragrance concentrate.
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 5
Click here to view publication 5
average usual ppmaverage maximum ppm
baked goods: -30.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -30.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

EPI System: View
NIOSH International Chemical Safety Cards:search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):3452-97-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :18938
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3,5,5-trimethylhexan-1-ol
Chemidplus:0003452979