alpha-isopropyl phenyl acetaldehyde

flavor and fragrance agents

2D:
3D:
CAS Number:	2439-44-3
ECHA EC Number:	219-461-6
FDA UNII:	OC2500269O
CoE Number:	135
Category:	flavor and fragrance agents
IUPAC Name:	alpha-isopropyl phenyl acetaldehyde
InChI :	InChI=1/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3
Std.InChI:	InChI=1S/C11H14O/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-9,11H,1-2H3
InChIKey :	UKEXEDXJYSMZGZ-UHFFFAOYAD
Std.InChIKey:	UKEXEDXJYSMZGZ-UHFFFAOYSA-N
SMILES :	CC(C)C(C=O)C1=CC=CC=C1
MDL:	MFCD11934481
Molar Refractivity :	49.84 ± 0.3 cm3 (est)
Parachor :	408.1 ± 4.0 cm3 (est)
Index of Refraction :	1.497 ± 0.02 (est)
Surface Tension :	33.0 ± 3.0 dyne/cm (est)
Density :	0.953 ± 0.06 g/cm3 (est)
Polarizability :	19.76 ± 0.5 10-24cm3 (est)

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
PubMed:	Search
NCBI:	Search
JECFA Food Flavoring:	1463 3-methyl-2-phenylbutyraldehyde
DG SANTE Food Flavourings:	05.097 3-methyl-2-phenylbutyraldehyde
FEMA Number:	2738 3-methyl-2-phenylbutyraldehyde
FDA:	No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm (SATF):	2439-44-3 ; 3-METHYL-2-PHENYLBUTYRALDEHYDE
FDA Regulation:
FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants.

Physical Properties:

Appearance:	colorless clear oily liquid (est)
Assay:	96.00 to 100.00
Food Chemicals Codex Listed:	No
Specific Gravity:	0.97200 to 0.98200 @ 25.00 °C.
Pounds per Gallon - (est).:	8.088 to 8.171
Refractive Index:	1.49500 to 1.50100 @ 20.00 °C.
Boiling Point:	238.00 °C. @ 760.00 mm Hg
Vapor Pressure:	0.052000 mmHg @ 25.00 °C. (est)
Flash Point:	214.00 °F. TCC ( 101.11 °C. )
logP (o/w):	3.005 (est)
Soluble in:
	alcohol
	dipropylene glycol
	water, 237.5 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

green fruity

Cosmetic Information:

None found

Suppliers:

Aston Chemical

For experimental / research use only.

Benzeneacetaldehyde, a-(1-methylethyl)-

Parchem

alpha-isopropyl phenyl acetaldehyde

Chemical Sources Association

Need This Item for Flavor/Food?: You can contact the Chemical Sources Association

Safety Information:


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 alpha-isopropyl phenyl acetaldehyde usage levels up to:
	1.0000 % in the fragrance concentrate.

Maximised Survey-derived Daily Intakes (MSDI-EU):		ND (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA):		0.07 (μg/capita/day)
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: 3
Click here to view publication 3
		average usual ppm	average maximum ppm
baked goods:		-	-
beverages(nonalcoholic):		-	0.10000
beverages(alcoholic):		-	-
breakfast cereal:		-	-
cheese:		-	-
chewing gum:		-	-
condiments / relishes:		-	-
confectionery froastings:		-	-
egg products:		-	-
fats / oils:		-	-
fish products:		-	-
frozen dairy:		-	0.50000
fruit ices:		-	0.50000
gelatins / puddings:		-	-
granulated sugar:		-	-
gravies:		-	-
hard candy:		0.32000	0.50000
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 Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

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

Flavouring Group Evaluation 55 (FGE.55): Consideration of phenyl-substituted aliphatic alcohols and related aldehydes and esters evaluated by JECFA (63rd meeting) structurally related to phenethyl alcohol, aldehyde, esters and related phenylacetic acid esters evaluated by EFSA in FGE.14 (2005) and aryl-substituted saturated and unsaturated primary alcohol/aldehyde/acid/ester derivatives evaluated by EFSA in FGE.15 (2005) (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

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :12255414

National Institute of Allergy and Infectious Diseases:Data

2-cyclohexyl-3-methylbutanal

Chemidplus:0002439443

References:

	2-cyclohexyl-3-methylbutanal
NIST Chemistry WebBook:	Search Inchi
Canada Domestic Sub. List:	2439-44-3
Pubchem (cid):	12255414
Pubchem (sid):	135262963

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
HMDB (The Human Metabolome Database):	HMDB33562
FooDB:	FDB011631
ChemSpider:	View

Potential Blenders and core components :

For Odor

No odor group found for these

(E)-

tiglaldehyde
FL/FR

balsamic

iso

amyl benzoate
FL/FR

propyl cinnamate
FL/FR

tetrahydrofurfuryl cinnamate
FL/FR

citrus

citral dimethyl acetal
FL/FR

(E)-4-

decenal
FL/FR

heptanol
FL/FR

ethereal

methyl valeraldehyde
FL/FR

iso

valeraldehyde propylene glycol acetal
FL/FR

fatty

decen-2-one
FL/FR

hexyl pivalate
FR

methyl (E)-2-hexenoate
FL/FR

methyl 2-hexenoate
FL/FR

fermented

methyl-1-pentanol
FL/FR

floral

alpha-

amyl cinnamaldehyde diethyl acetal
FR

anisyl propanal / methyl anthranilate schiff's base
FR

boronia absolute
FL/FR

citronellyl propionate
FL/FR

cuminyl acetaldehyde
FL/FR

gamma-

damascone
FR

dimethyl benzyl carbinol
FL/FR

2,4-

dimethyl cyclohexyl methyl acetate
FR

6,8-

dimethyl-2-nonanol
FR

ethyl 2-benzyl butyrate
FL/FR

farnesyl acetate
FL/FR

(E)-

geranyl acetone
FL/FR

hydroxycitronellal diethyl acetal
FL/FR

lily propanol
FR

ocean propanal / methyl anthranilate schiff's base
FR

papaya isobutyrate
FL/FR

phenyl acetaldehyde diisobutyl acetal
FL/FR

iso

propyl phenyl acetate
FL/FR

laevo-

rose oxide
FL/FR

styralyl formate
FL/FR

terpinyl isobutyrate
FL/FR

fruity

acetaldehyde dihexyl acetal
FL/FR

allyl amyl glycolate
FR

allyl butyrate
FL/FR

iso

amyl butyrate
FL/FR

amyl hexanoate
FL/FR

iso

amyl isovalerate
FL/FR

iso

amyl octanoate
FL/FR

benzyl methyl ether
FL/FR

berry pentadienoate
FL/FR

butyl 2-methyl butyrate
FL/FR

butyl isobutyrate
FL/FR

iso

butyl propionate
FL/FR

cherry pentenoate
FL/FR

cyclopentyl cyclopentanone
FL/FR

diethyl malonate
FL/FR

dimethyl succinate
FL/FR

ethyl 2-cyclohexyl propionate
FR

ethyl 2-octenoate
FL/FR

ethyl 3-acetoxyhexanoate
FL/FR

ethyl 3,5,5-trimethyl hexanoate
FR

ethyl acetoacetate
FL/FR

ethyl methyl-para-tolyl glycidate
FL/FR

geranyl isovalerate
FL/FR

heptanal cyclic ethylene acetal
FR

heptyl isobutyrate
FL/FR

hexanal propylene glycol acetal
FL/FR

hexen-1-ol
FL/FR

(Z)-3-

hexen-1-yl 2-methyl-2-pentenoate
FR

(E)-3-

hexen-1-yl acetate
FL/FR

(Z)-3-

hexen-1-yl isobutyrate
FL/FR

hexyl (E)-tiglate
FL/FR

hexyl acetate
FL/FR

hexyl isovalerate
FL/FR

hexyl propionate
FL/FR

linalyl hexanoate
FL/FR

methyl 3-nonenoate
FL/FR

methyl butyl 2-methyl butyrate
FL/FR

methyl heptanoate
FL/FR

methyl valerate
FL/FR

nerolidyl isobutyrate
FR

octen-1-yl cyclopentanone
FL/FR

octyl butyrate
FL/FR

peach pivalate
FR

pentyl furan
FL/FR

phenyl-2-butyl acetate
FL/FR

pineapple pentenoate
FL/FR

prenol
FL/FR

prenyl ethyl ether
FL/FR

prenyl hexanoate
FL/FR

iso

propyl 2-methyl butyrate
FL/FR

rhubarb undecane
FR

tetrahydrofurfuryl butyrate
FL/FR

tropical indene
FR

tropical thiazole
FL/FR

green

acetaldehyde benzyl 2-methoxyethyl acetal
FL/FR

acetaldehyde methyl hexyl acetal
FR

iso

amyl 3-(2-furan) propionate
FL/FR

iso

amyl formate
FL/FR

iso

butyl benzyl carbinol
FL/FR

2-iso

butyl thiazole
FL/FR

chrysanthemum oxide
FL/FR

cognac heptanone
FL/FR

cumin acetaldehyde
FL/FR

alpha-

decalactone
FL/FR

decanal propylene glycol acetal
FL/FR

ethyl (E)-2-hexenoate
FL/FR

ethyl (E)-4-decenoate
FL/FR

green dioxolane
FR

(Z)-3-

hexen-1-yl (E)-2-hexenoate
FL/FR

(E)-2-

hexen-1-yl acetate
FL/FR

(Z)-3-

hexen-1-yl acetate
FL/FR

(E)-2-

hexen-1-yl formate
FL/FR

(E)-2-

hexen-1-yl hexanoate
FL/FR

(Z)-3-

hexen-1-yl hexanoate
FL/FR

(Z)-3-

hexen-1-yl isovalerate
FL/FR

(E)-2-

hexen-1-yl propionate
FL/FR

(E)-2-

hexen-1-yl valerate
FL/FR

(Z)-3-

hexen-1-yl valerate
FL/FR

hexenal
FL/FR

hexenyl acetate
FL/FR

hexyl butyrate
FL/FR

hexyl isobutyrate
FL/FR

hexyl octanoate
FL/FR

2,4-

ivy carbaldehyde
FL/FR

ivy carbaldehyde / methyl anthranilate schiff's base
FR

ivy dioxolane
FR

leafy oxime
FR

manzanate (Givaudan)
FL/FR

methyl cyclocitrone (IFF)
FR

methyl-4-phenyl pentanone
FR

narcissus flower absolute
FR

octyl oxyacetaldehyde
FR

(E)-2-

pentenal
FL/FR

phenethyl acetal
FR

phenoxyacetaldehyde 50% in benzyl alcohol
FR

phenoxyethyl isobutyrate
FL/FR

phenyl acetaldehyde
FL/FR

phenyl propionaldehyde
FL/FR

iso

propyl quinoline
FR

sorbyl isobutyrate
FL/FR

thiogeraniol
FL/FR

violet dienyne
FR

herbal

clary sage absolute
FL/FR

tricyclodecyl acetate
FR

marine

marine hexane
FR

sulfurous

buchu mercaptan
FL/FR

tropical

beta-

cyclocitral
FL/FR

waxy

allyl nonanoate
FL/FR

decenoic acid
FL/FR

(E)-

methyl geranate
FL/FR

octyl 2-methyl butyrate
FL/FR

woody

verdoxan
FR

woody acetate
FR

For Flavor

No flavor group found for these

acetaldehyde benzyl 2-methoxyethyl acetal
FL/FR

allyl tiglate
FL

cyclopentyl cyclopentanone
FL/FR

alpha-

decalactone
FL/FR

decanal propylene glycol acetal
FL/FR

ethyl 2-benzyl butyrate
FL/FR

ethyl 3-acetoxyhexanoate
FL/FR

(E,E)-2,4-

heptadien-1-ol
FL

hexenal
FL

hexenal diethyl acetal
FL

hexenyl acetate
FL/FR

hexyl (E)-2-hexenoate
FL

hexyl propionate
FL/FR

linalyl hexanoate
FL/FR

methyl (E)-2-hexenoate
FL/FR

methyl 2-hexenoate
FL/FR

methyl 4-pentenoate
FL

(E)-

methyl geranate
FL/FR

(E)-2-

(E,E)-3,5-

phenyl-2-butyl acetate
FL/FR

prenyl ethyl ether
FL/FR

prenyl hexanoate
FL/FR

styralyl formate
FL/FR

terpinyl isobutyrate
FL/FR

tetrahydrofurfuryl cinnamate
FL/FR

(E)-

tiglaldehyde
FL/FR

iso

amyl 3-(2-furan) propionate
FL/FR

sorbyl isobutyrate
FL/FR

alliaceous

tropical thiazole
FL/FR

amber

iso

butyl benzyl carbinol
FL/FR

berry

heptyl isobutyrate
FL/FR

citrus

citral dimethyl acetal
FL/FR

cognac heptanone
FL/FR

cooling

manzanate (Givaudan)
FL/FR

cucumber

ethyl octine carbonate
FL

earthy

hexen-3-yl acetate
FL

estery

ethyl acetoacetate
FL/FR

fatty

ethyl (E)-4-decenoate
FL/FR

floral

citronellyl propionate
FL/FR

farnesyl acetate
FL/FR

(E)-

geranyl acetone
FL/FR

laevo-

rose oxide
FL/FR

fruity

iso

amyl benzoate
FL/FR

amyl hexanoate
FL/FR

iso

amyl octanoate
FL/FR

benzyl methyl ether
FL/FR

berry pentadienoate
FL/FR

boronia absolute
FL/FR

butyl 2-methyl butyrate
FL/FR

butyl isobutyrate
FL/FR

iso

butyl propionate
FL/FR

cherry pentenoate
FL/FR

diethyl malonate
FL/FR

dimethyl succinate
FL/FR

ethyl (E)-2-hexenoate
FL/FR

ethyl (E)-2-octenoate
FL

ethyl 2-octenoate
FL/FR

ethyl methyl-para-tolyl glycidate
FL/FR

furfuryl propionate
FL

heptanol
FL/FR

hexanal propylene glycol acetal
FL/FR

hexen-1-ol
FL/FR

(Z)-3-

hexen-1-yl (E)-2-hexenoate
FL/FR

(E)-3-

hexen-1-yl acetate
FL/FR

(Z)-3-

hexen-1-yl isobutyrate
FL/FR

hexyl acetate
FL/FR

methyl (E)-3-nonenoate
FL

methyl 3-nonenoate
FL/FR

methyl butyl 2-methyl butyrate
FL/FR

methyl heptanoate
FL/FR

Potential Uses:

FR	fruit
FR	green
FR	hyacinth
FR	magnolia
FR	sweet pea

Occurrence (nature, food, other):

not found in nature

Synonyms:

	benzeneacetaldehyde, a-(1-methylethyl)-
2-	cyclohexyl-3-methylbutanal
alpha-(1-	methyl ethyl) benzene acetaldehyde
3-	methyl-2-phenyl butanal
3-	methyl-2-phenyl butyraldehyde
3-	methyl-2-phenylbutanal
3-	methyl-2-phenylbutyraldehyde
alpha-(1-	methylethyl) benzeneacetaldehyde
alpha-	phenyl isopentanal
alpha-	phenyl isovaleraldehyde
alpha-iso-	propyl phenyl acetaldehyde
alpha-iso	propyl phenylacetaldehyde
alpha-iso-	propyl phenylacetaldehyde
a-iso	propylphenylacetaldehyde

Articles:

None found yet. Try the PubMed Search.

CONTENTS

EU/US Properties Organoleptic EU/US Suppliers Safety Safety in use Safety reference References Other Blenders Uses Occurrence Synonyms Articles