EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

green hexanal
vandor B (IFF)

Supplier Sponsors

Fragrance Demo Formulas
Name:3,5,5-trimethylhexanal
CAS Number: 5435-64-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:226-603-0
FDA UNII:U62H30BXPJ
Nikkaji Web:J64.760H
Beilstein Number:1740882
MDL:MFCD00010441
CoE Number:10384
XlogP3-AA:2.70 (est)
Molecular Weight:142.24166000
Formula:C9 H18 O
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
JECFA Food Flavoring:269 3,5,5-trimethylhexanal
FLAVIS Number:05.116 (Old)
DG SANTE Food Flavourings:05.116 3,5,5-trimethylhexanal
FEMA Number:3524 3,5,5-trimethylhexanal
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):5435-64-3 ; 3,5,5-TRIMETHYLHEXANAL
 
Physical Properties:
Appearance:colorless to pale yellow clear oily liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.81700 to 0.82500 @ 25.00 °C.
Pounds per Gallon - (est).: 6.798 to 6.865
Specific Gravity:0.81800 to 0.82600 @ 20.00 °C.
Pounds per Gallon - est.: 6.815 to 6.881
Refractive Index:1.41900 to 1.42400 @ 20.00 °C.
Boiling Point: 67.00 to 68.00 °C. @ 2.50 mm Hg
Boiling Point: 142.00 °C. @ 150.00 mm Hg
Acid Value: 10.00 max. KOH/g
Vapor Pressure:0.140000 mmHg @ 25.00 °C. (est)
Flash Point: 116.00 °F. TCC ( 46.67 °C. )
logP (o/w): 3.051 (est)
Soluble in:
 alcohol
 water, very slightly
 water, 189.2 mg/L @ 25 °C (est)
Stability:
 alcoholic lotion
 antiperspirant
 deo stick
 detergent
 fabric softener
 shampoo
 soap
 
Organoleptic Properties:
Odor Type: aldehydic
Odor Strength:high ,
recommend smelling in a 10.00 % solution or less
Substantivity:5 hour(s) at 100.00 %
aldehydic dry grassy weedy green citrus fatty natural
Odor Description:at 10.00 % in dipropylene glycol. aldehydic dry grassy weedy green citrus fatty natural
Luebke, William tgsc, (1984)
Odor sample from: International Flavors & Fragrances Inc.
Flavor Type: herbal
green weedy grassy herbal aldehydic citrus fatty
Taste Description: green weedy grassy herbal aldehydic citrus fatty
Odor and/or flavor descriptions from others (if found).
IFF
Vandor® B
Odor Description:Powerful aldehydic green note with a fresh clean impression
Pell Wall Perfumes
Vandor B
Odor Description:Floral-lily and rose, fresh-aldehydic, green, clean
Arctander says that “This aldehyde, more conspicuous by its absence from so many perfume laboratories, is used with excellent effect by the few who really enjoy experimenting with unconventional materials. In effect more versatile than Methyl nonyl acetaldehyde, it creates floral-diffusive top-notes in a Lily or Muguet, freshness in Mimosa or Rose, gives clean and airy topnotes to Citrus fragrances, etc.”
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Azelis UK
VANDOR B
Services
BOC Sciences
For experimental / research use only.
3,5,5-Trimethylhexanal
DeLong Chemicals America
3,5,5-Trimethylhexanal, Kosher
Ernesto Ventós
VANDOR B IFF
Odor: ALDEHYDIC, GREEN, CITRUS
Grau Aromatics
ISONONYLALDEHYDE
IFF
Vandor® B
Odor: Powerful aldehydic green note with a fresh clean impression
Indukern F&F
VANDOR B
Odor: POWERFUL, ALDEHYDIC, FATTY, GREEN
Inoue Perfumery
SANTANAL
Lluch Essence
isoNONYL ALDEHYDE 65%
Lluch Essence
ISONONYL ALDEHYDE 90%
M&U International
TRIMETHYL HEXENAL
M&U International
Vandor B
Pell Wall Perfumes
Vandor B
Odor: Floral-lily and rose, fresh-aldehydic, green, clean
Use: Arctander says that “This aldehyde, more conspicuous by its absence from so many perfume laboratories, is used with excellent effect by the few who really enjoy experimenting with unconventional materials. In effect more versatile than Methyl nonyl acetaldehyde, it creates floral-diffusive top-notes in a Lily or Muguet, freshness in Mimosa or Rose, gives clean and airy topnotes to Citrus fragrances, etc.”
Penta International
ISONONYL ALDEHYDE
Santa Cruz Biotechnology
For experimental / research use only.
3,5,5-Trimethylhexanal
Sigma-Aldrich
3,5,5-Trimethylhexanal, ≥97%, FG
Certified Food Grade Products
SRS Aromatics
isoNONYL ALDEHYDE
Synerzine
3,5,5-Trimethyl Hexanal
Taytonn
Vandor® B
Odor: Aldehydic/ Aldehyde, Citrus, Fresh, Green
TCI AMERICA
For experimental / research use only.
3,5,5-Trimethylhexanal >90.0%(GC)
The John D. Walsh Company
Vandor B
 
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
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
 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
NLM Hazardous Substances Data Bank: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
 
References:
 3,5,5-trimethylhexanal
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:5435-64-3
Pubchem (cid):21574
Pubchem (sid):134985455
 
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
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
 
Potential Blenders and core components note
For Odor
aldehydic
iso
butyraldehyde
FL/FR
dodecanal (aldehyde C-12 lauric)
FL/FR
nonanal (aldehyde C-9)
FL/FR
octane nitrile
FR
2-
tridecenal
FL/FR
undecanal
FL/FR
balsamic
abies alba needle oil
FL/FR
hemlock western oil (tsuga heterophylla) canada
FR
spruce needle absolute
FL/FR
citrus
citral diethyl acetal
FL/FR
citral dimethyl acetal
FL/FR
citronellal / methyl anthranilate schiff's base
FR
(R)-
citronellyl nitrile
FR
4-
decenal
FL/FR
iso
decyl acetate
FR
dihydromyrcenol
FL/FR
lemon oil c.p. california
FL/FR
lemon oil c.p. furocoumarin reduced
FL/FR
limonene aldehyde
FR
litsea cubeba fruit oil
FL/FR
2-
methyl decanal (aldehyde C-11 MOA)
FL/FR
methyl heptenone
FL/FR
1-
methyl-4-methyl ethenyl cyclohexene sulfurized
FL/FR
alpha-
methylene citronellal
FR
myrcenyl acetate
FL/FR
octanal glycol acetal
FR
tangerine acetate
FR
earthy
scotch
pine needle oil
FL/FR
scotch
pine needle oil estonia
FL/FR
scotch
pine needle oil yugoslavia
FL/FR
ethereal
ethyl acetate
FL/FR
fatty
6-
methyl-5-hepten-2-one propylene glycol acetal
FL/FR
5-
methyl-5-hexen-2-one
FL/FR
floral
cassie absolute
FL/FR
cassie concrete
FR
citronellol
FL/FR
dihydrocitronellyl ethyl ether
FR
gardenia oxide
FR
geranium oil africa
FL/FR
(E)-
nerolidol
FL/FR
3-
nonanone
FL/FR
styralyl propionate
FL/FR
fruity
iso
butyl 2-methyl butyrate
FL/FR
methyl acetoacetate
FL/FR
2-
nonanone
FL/FR
green
alfalfa absolute
FR
benzhydrol
FR
citrus carbaldehyde / methyl anthranilate schiff's base
FR
2,6-
dimethyl octanal
FL/FR
geranic acid
FL/FR
green carboxylate
FR
iso
green methanoindene
FR
hexanal (aldehyde C-6)
FL/FR
(Z)-3-
hexenal
FL/FR
(E)-2-
hexenal
FL/FR
leafy oxime
FR
dextro-
limonene oxide
FL/FR
nerol oxide
FL/FR
octanal diethyl acetal
FL/FR
octanal dimethyl acetal
FL/FR
(E)-2-
octen-1-ol
FL/FR
(E)-2-
octen-1-yl acetate
FL/FR
iso
propyl quinoline
FR
3,5,5-
trimethyl hexanol
FL/FR
herbal
2-
dodecenal
FL/FR
herbal ketone
FR
linalyl formate
FL/FR
minty
(-)-iso
pulegol
FL/FR
spearmint absolute
FL/FR
terpenic
alpha-
phellandrene
FL/FR
waxy
decanal dimethyl acetal
FL/FR
methyl octanoate
FL/FR
octanol
FL/FR
woody
humulus lupulus extract
FL/FR
litsea cubeba oil terpenes
FL/FR
For Flavor
No flavor group found for these
decanal dimethyl acetal
FL/FR
4-
decenal
FL/FR
linalyl formate
FL/FR
litsea cubeba oil terpenes
FL/FR
methyl acetoacetate
FL/FR
6-
methyl-5-hepten-2-one propylene glycol acetal
FL/FR
scotch
pine needle oil
FL/FR
scotch
pine needle oil estonia
FL/FR
scotch
pine needle oil yugoslavia
FL/FR
dextro-
limonene oxide
FL/FR
aldehydic
aldehydic
iso
butyraldehyde
FL/FR
nonanal (aldehyde C-9)
FL/FR
2-
tridecenal
FL/FR
balsamic
spruce needle absolute
FL/FR
cheesy
2-
nonanone
FL/FR
citrus
citral diethyl acetal
FL/FR
citral dimethyl acetal
FL/FR
lemon oil c.p. california
FL/FR
lemon oil c.p. furocoumarin reduced
FL/FR
litsea cubeba fruit oil
FL/FR
2-
methyl decanal (aldehyde C-11 MOA)
FL/FR
1-
methyl-4-methyl ethenyl cyclohexene sulfurized
FL/FR
myrcenyl acetate
FL/FR
styralyl propionate
FL/FR
ethereal
ethyl acetate
FL/FR
5-
methyl-5-hexen-2-one
FL/FR
fatty
2-
dodecenal
FL/FR
(E)-2-
octen-1-ol
FL/FR
(E)-2-
octenoic acid
FL
floral
citronellol
FL/FR
geranium oil africa
FL/FR
fruity
iso
butyl 2-methyl butyrate
FL/FR
green
dihydromyrcenol
FL/FR
2,6-
dimethyl octanal
FL/FR
geranic acid
FL/FR
hexanal (aldehyde C-6)
FL/FR
(E)-2-
hexenal
FL/FR
(Z)-3-
hexenal
FL/FR
methyl heptenone
FL/FR
methyl octanoate
FL/FR
nerol oxide
FL/FR
(E)-
nerolidol
FL/FR
(E,E)-2,6-
nonadienal
FL
3-
nonanone
FL/FR
2,4-
octadienal
FL
octanal diethyl acetal
FL/FR
octanal dimethyl acetal
FL/FR
(E)-2-
octen-1-yl acetate
FL/FR
3,5,5-
trimethyl hexanol
FL/FR
meaty
12-
methyl tridecanal
FL
minty
(-)-iso
pulegol
FL/FR
spearmint absolute
FL/FR
soapy
dodecanal (aldehyde C-12 lauric)
FL/FR
spicy
cassie absolute
FL/FR
terpenic
abies alba needle oil
FL/FR
alpha-
phellandrene
FL/FR
vegetable
alpha-
benzylidene methional
FL
waxy
octanol
FL/FR
undecanal
FL/FR
woody
humulus lupulus extract
FL/FR
 
Potential Uses:
FRaldehydic
FRcitrus
 clean
FRcortex
FRfresh and clean
 grass
FRgreen
FRhyacinth
 weedy
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 aldeide isononilica
tert-butyl isopentanal
 green hexanal
 hexanal, 3,5,5-trimethyl-
isononyl aldehyde
isononylaldehyde
 santanal
3,5,5-trimethyl capronaldehyde
3,5,5-trimethyl hexanal
3,5,5-trimethylcapronaldehyde
3,5,5-trimethylhexanal
 vandor B (IFF)
 verdinal
 

Articles:

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Notes:
Used as a food additive [EAFUS]
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