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green hexanal

Chemical Structure

General Material Information

Preferred name green hexanal
Trivial Name 3,5,5-Trimethylhexanal
Short Description vandor B (IFF)
Formula C9 H18 O
CAS Number 5435-64-3
FEMA Number 3524
Flavis Number 5.116
ECHA Number 226-603-0
FDA UNII U62H30BXPJ
Nikkaji Number J64.760H
Beilstein Number 1740882
MDL MFCD00010441
COE Number 10384
xLogP3-AA 2.70 (est)
NMR Predictor External link
JECFA Food Flavoring 269 3,5,5-trimethylhexanal
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 5435-64-3 ; 3,5,5-TRIMETHYLHEXANAL
Synonyms
  • aldeide isononilica
  • tert- butyl isopentanal
  • hexanal, 3,5,5-trimethyl-
  • iso nonyl aldehyde
  • iso nonylaldehyde
  • santanal
  • 3,5,5-trimethyl capronaldehyde
  • 3,5,5-trimethyl hexanal
  • 3,5,5-trimethylcapronaldehyde
  • 3,5,5-trimethylhexanal
  • vandor B (IFF)
  • verdinal
  • 3,5,5-Trimethylhexanal
  • 3,5,5-Trimethylcapronaldehyde
  • NSC 21482

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):HMDB31730
FooDB:FDB008396
Export Tariff Code:2912.19.5000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 142.24165344238
Specific gravity @ 25 °C
Pounds per Gallon 6.798 to 6.865
Specific gravity @ 20 °C
Pounds per Gallon 6.815 to 6.881
Refractive Index 1.419 to 1.424 @ 20 °C
Boiling Point 67 to 68°C @ 2.5 mm Hg
Acid Value 10 max KOH/g
Vapor Pressure 0.14 mmHg @ 25 °C
Flash Point TCC Value 46.67 °C TCC
logP (o/w) 3.051 est
Solubility
alcohol Yes
water, very slightly Yes
water, 189.2 mg/L @ 25 °C (est) Yes
Stability
alcoholic lotion Unspecified
antiperspirant Unspecified
deo stick Unspecified
detergent Unspecified
fabric softener Unspecified
shampoo Unspecified
soap Unspecified

Organoleptic Properties

Odor Type: Aldehydic
aldehydic, dry, grassy, weedy, green, citrus, fatty, natural
Odor strength high , recommend smelling in a 10.00 % solution or less
Substantivity 5 hour(s) at 100.00 %
Luebke, William tgsc, (1984) At 10.00 % in dipropylene glycol. aldehydic dry grassy weedy green citrus fatty natural
Flavor Type: Herbal
green, weedy, grassy, herbal, aldehydic, citrus, fatty
Luebke, William tgsc, (1984) Green weedy grassy herbal aldehydic citrus fatty

Potential Uses

Applications
Odor purposes Aldehydic, Citrus, Cortex, Fresh and clean, Green, Hyacinth
Other purposes Clean, Grass, Weedy
Cosmetic purposes Perfuming agents

Safety Information

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.
Human Experience:
4 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 3240 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 841, 1982.

Dermal Toxicity:
skin-rabbit LD50 > 2500 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 841, 1982.

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 green hexanal 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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -20.00000
beverages(nonalcoholic): -3.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -40.00000
condiments / relishes: --
confectionery froastings: -12.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -2.00000
fruit ices: -2.00000
gelatins / puddings: -7.00000
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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):5435-64-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :21574
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 1989
WGK Germany:1
3,5,5-trimethylhexanal
Chemidplus:0005435643
RTECS:MN7820000 for cas# 5435-64-3