alpha-ionone

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Notes :

Leaf effects with mhc. new car accord: 0.01 - dimethyl benzyl carbinyl acetate 0.01 - alpha-ionone 0.05 - heptyl cyclopentanone 0.01 - musk gx 0.05 - aldehyde C-14 0.01 - dihydroisojasmonate

Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.

IUPAC Name -

(E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one

InChI -

InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3

InChIKey -

UZFLPKAIBPNNCA-UHFFFAOYAT

SMILES -

CC1=CCCC(C1\C=C\C(=O)C)(C)C

CAS Number :	127-41-3
% from :	79.00% to 94.00%
(EINECS) Number :	204-841-6
Beilstein Number :	3197885
FEMA Number :	2594
COE Number :	141
Molar Refractivity :	61.70 ± 0.3 cm3 (est)
Parachor :	492.0 ± 6.0 cm3 (est)
Index of Refraction :	1.511 ± 0.02 (est)
Surface Tension :	32.7 ± 3.0 dyne/cm (est)
Density :	0.935 ± 0.06 g/cm3 (est)
Polarizability :	24.46 ± 0.5 10-24cm3 (est)
XlogP :	4.10 (est)
Molecular Weight :	192.2973000 (IUPAC) (PT) (112)
Formula :	C13 H20 O
Pherobase Floral:	view
NMR Predictor :	Predict

IUPAC Name -

(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one

InChI -

InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

InChIKey -

PSQYTAPXSHCGMF-BQYQJAHWBX

SMILES -

CC1=C(C(CCC1)(C)C)\C=C\C(=O)C

CAS Number :	14901-07-6
% from :	4.00% to 20.00%
(EINECS) Number :	238-969-9
Beilstein Number :	1909544
FEMA Number :	2595
COE Number :	142
Molar Refractivity :	61.70 ± 0.3 cm3 (est)
Parachor :	490.3 ± 6.0 cm3 (est)
Index of Refraction :	1.517 ± 0.02 (est)
Surface Tension :	33.6 ± 3.0 dyne/cm (est)
Density :	0.944 ± 0.06 g/cm3 (est)
Polarizability :	24.46 ± 0.5 10-24cm3 (est)
XlogP :	3.60 (est)
Molecular Weight :	192.2973000 (IUPAC) (PT) (112)
Formula :	C13 H20 O
NMR Predictor :	Predict

IUPAC Name -

(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one

InChI -

InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,12H,1,5-6,9H2,2-4H3/b8-7+

InChIKey -

SFEOKXHPFMOVRM-BQYQJAHWBW

SMILES -

CC(=O)\C=C\C1C(=C)CCCC1(C)C

CAS Number :	79-76-5
% from :	1.00% to 8.00%
(EINECS) Number :	201-223-8
FEMA Number :	3175
Molar Refractivity :	59.74 ± 0.4 cm3 (est)
Parachor :	493.6 ± 6.0 cm3 (est)
Index of Refraction :	1.477 ± 0.03 (est)
Surface Tension :	29.8 ± 5.0 dyne/cm (est)
Density :	0.91 ± 0.1 g/cm3 (est)
Polarizability :	23.68 ± 0.5 10-24cm3 (est)
XlogP :	4.10 (est)
Molecular Weight :	192.2973000 (IUPAC) (PT) (112)
Formula :	C13 H20 O
NMR Predictor :	Predict

IUPAC Name -

(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

InChI -

InChI=1/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+

InChIKey -

JXJIQCXXJGRKRJ-KOOBJXAQBW

SMILES -

CC(=CCC/C(=C/C=C/C(=O)C)/C)C

CAS Number :	141-10-6
% from :	0.10% to 1.00%
(EINECS) Number :	205-457-1
Beilstein Number :	1722925
FEMA Number :	4299
COE Number :	11191
Molar Refractivity :	62.16 ± 0.3 cm3 (est)
Parachor :	508.4 ± 4.0 cm3 (est)
Index of Refraction :	1.475 ± 0.02 (est)
Surface Tension :	28.1 ± 3.0 dyne/cm (est)
Density :	0.871 ± 0.06 g/cm3 (est)
Polarizability :	24.64 ± 0.5 10-24cm3 (est)
XlogP :	3.50 (est)
Molecular Weight :	192.2973000 (IUPAC) (PT) (112)
Formula :	C13 H20 O
Pherobase Floral:	view
NMR Predictor :	Predict

Category :

flavor and fragrance agents

EU / EUROPA / FDA / JECFA Information :

JECFA Food Flavoring :

alpha-Ionone.

Fl@vouring Number :

07.007

07.008

07.091

07.198

FDA Mainterm :

ALPHA-IONONE.

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.

Suppliers :

Aceto :

alpha-Ionone

Advanced Biotech :

alpha-ionone
90% min. (mixed isomers) natural
Odor: Berry, Violet, Woody

Advanced Biotech :

alpha-ionone
50-56% min. (in etoh) natural
Odor: Alcoholic, Berry, Violet

Bedoukian Research :

alpha-IONONE BRI
≥91.0%, FCC, Kosher
Odor: A high purity alpha ionone with a clean, warm violet, woody
Lends a violet/berry note to fragrances. Used in rose bases.
Flavor: floral
Used in raspberry, cassis, black cherry, honey and currant flavors.

Berje :

Ionone 70
alpha-

Berje :

Ionone 80
alpha-

Cargill :

alpha-IONONE
10% in Ethanol, natural, Kosher
Odor: Warm, Violet, Woody, Berry

Cargill :

alpha-IONONE
50% in Ethanol, natural, Kosher
Odor: Warm, Violet, Woody, Berry

Cargill :

alpha-IONONE
natural, Kosher
Odor: Warm, Woody, Violet, Floral

alpha-ionone
natural

alpha-Ionone
90%, (naturals)

IFF :

Ionone 100%
≥90% (sum of isomers)
Odor: Woody, Floral, Violet
A soft voilet note.

IFF :

Ionone Alpha
Odor: Woody, Floral, Violet
A fine quality of alpha ionone. This is the most floral and most violet-like of all the ionones.

John D. Walsh :

Ionone Alpha Regular

John D. Walsh :

Ionone Alpha White Coeur

Moellhausen :

alpha-ionone
70% min. nature identical kosher
Odor: floreal, cedar wood, in dilution violet and orris note
Flavor: warm, raspberry, strawberry, floreal

Mooreganics :

alpha-Ionone
Natural (Organic Compliant)
Odor: WARM, WOODY, BALSAMIC-FLORAL, VIOLET, BERRY

Natural Advantage :

alpha-IONONE
natural US 21 CFR 101.22, Kosher
Flavor: Violet-raspberry and sweet fruity
Flavor Use: Almond, Berry, Fruit, Tropical, Tea, and Tobacco Flavors. Use Level: 0.01 – 10 ppm

Penta :

alpha-ionone

SAFC Global® :

a-Ionone
≥90%, Kosher, FG
Odor: berry; cherry; woody; raspberry; violet

SAFC Global® :

a-Ionone
≥84%, natural, FG
Odor: berry; cherry; woody; raspberry; violet

Takasago :

alpha-Ionone Extra
≥80% as alpha-Ionone
Odor: Warm-woody, balsamic-floral
Used in many floral accords. Gives a violet flower nuance to compositions, but is also used in rose, woody, amber, balsamic, and powdery fragrances.

Takasago :

alpha-Ionone
≥70% as alpha-Ionone
Odor: Warm-woody, balsamic-floral
Used in many floral accords. Gives a violet flower nuance to compositions, but is also used in rose, woody, amber, balsamic, and powdery fragrances.

Ungerer :

alpha-Ionone Refined

Vigon :

Ionone Alpha
60% (Irisone Pure)
Odor: FLORAL ODORS, PRIMARILY OF A VIOLET CHARACTER, SOMEWHAT ON THE WOODY-FRUITY SIDE

Vigon :

Ionone Alpha
90% (Irisone Alpha)
Odor: Warm woody violet orris floral

Organoleptics :

Odor Type :

floral

Odor Strength :

medium ,
recommend smelling in a 10.00 % solution or less

Odor Description:
at 10.00 % in dipropylene glycol.

sweet woody floral violet orris tropical fruity
Luebke, William tgsc, (1983)

Odor sample from :

Givaudan Corporation

Substantivity :

112 Hour(s)

Properties :

Appearence :

colorless to pale yellow clear liquid

Assay :

85.00 to 100.00 % sum of isomers

Additional Assay Information :

min 95% sum of isomers

Food Chemicals Codex Listed :

Yes

Specific Gravity :

0.92700 to 0.93500 @ 25.00 °C.

Pounds per Gallon - est. :

7.714 to 7.780

Specific Gravity :

0.92800 to 0.93600 @ 20.00 °C.

Pounds per Gallon - est. :

7.731 to 7.798

Refractive Index :

1.49900 to 1.50400 @ 20.00 °C.

Boiling Point :

131.00 °C. @ 13.00 mm Hg

Boiling Point :

237.00 to 238.00 °C. @ 760.00 mm Hg

Vapor Pressure :

0.00100 mm/Hg @ 20.00 °C.

Vapor Density :

7 ( Air = 1 )

Flash Point :

> 230.00 °F. TCC ( > 110.00 °C. )

logP (o/w) :

3.85

Shelf Life :

24.00 month(s) or longer if stored properly.

Storage :

refrigerate in tightly sealed containers.

Safety :

Most important hazard(s) :

Xi - Irritant

R 36/38 - Irritating to skin and eyes.
R 42/43 - May cause sensitization by inhalation and skin contact.
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.

Oral Toxicity(LD50) :

Oral-Rat 4590.00 mg/kg

Intraperitoneal-Mouse 2277.00 mg/kg
FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 46, 1967.

Dermal Toxicity(LD50) :

Skin-Rabbit 2270.00 mg/kg

Inhalation Toxicity(LC50) :

Not determined

Safety in Use :

Category :

flavor and fragrance agents

Maximised Survey-derived Daily Intakes (MSDI-EU) :

270.00 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

150.00 (μg/capita/day)

Structure Class :

IFRA Other Specification :

<= 2% Pseudoionone

maximum skin levels for fine fragrances :

1.0000 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey). (IFRA, 2002)

Recommendation for alpha-ionone fragrance usage levels up to :

10.0000 % in the fragrance concentrate.

use level in formulae for use in cosmetics :

2.0100 %

Dermal Systemic Exposure in Cosmetic Products :

0.05 mg/kg/day (IFRA, 2002)

Recommendation for alpha-ionone flavor usage levels up to :

50.0000 ppm in the flavor.

Safety References :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

msds :

IFRA :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

(E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one

BioActivity Analysis :

dtp/nci :

(EINECS) Number :

Chemidplus :

EPA Substance Registry Services :

127-41-3

RTECS :

EN0525000 for cas# 127-41-3

(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one

BioActivity Analysis :

dtp/nci :

(EINECS) Number :

Chemidplus :

EPA Substance Registry Services :

14901-07-6

RTECS :

EN0350000 for cas# 14901-07-6

(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one

(EINECS) Number :

201-223-8

Chemidplus :

000079765

EPA Substance Registry Services :

79-76-5

(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

(EINECS) Number :

205-457-1

Chemidplus :

000141106

EPA Substance Registry Services :

141-10-6

RTECS :

YQ2833700 for cas# 141-10-6

References :

Leffingwell :

chirality

(E)-4-(2,6,6-trimethyl-1-cyclohex-2-enyl)but-3-en-2-one

NIST Chemistry WebBook :

Pubchem :

(E)-4-(2,6,6-trimethyl-1-cyclohexenyl)but-3-en-2-one

Pubchem :

10536180

(E)-4-(2,2-dimethyl-6-methylidenecyclohexyl)but-3-en-2-one

NIST Chemistry WebBook :

2527110002

Pubchem :

203602

(3E,5E)-6,10-dimethylundeca-3,5,9-trien-2-one

NIST Chemistry WebBook :

1341067887

Pubchem :

10519911

Cosmetics :

Cosmetic Uses :

Other :

FDA Everything Added to Food in the United States (EAFUS)

View

Export Tariff Code :

2914.23.0000

FMA :

listed

RIFM :

listed

VCF-Online:

VCF Volatile Compounds in Food

Synonyms :
(E)-alpha-	cyclocitrylidene acetone
trans-alpha-	cyclocitrylidene acetone
(±)-(E)-alpha-	ionone
(±)-trans-alpha-	ionone
(E)-alpha-	ionone
trans-alpha-	ionone
(E)-4-(2,6,6-	trimethyl-1-cyclohex-2-enyl)but-3-en-2-one
(E)-(±)-4,2,6,6-	trimethyl-2-cyclohexen-1-yl-3-buten-2-one
trans-4,2,6,6-	trimethyl-2-cyclohexen-1-yl-3-buten-2-one
(E)-(±)-4-(2,6,6-	trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
(E)-(1)-4-(2,6,6-	trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
(3E)-(±)-4-(2,6,6-	trimethyl-4-cyclohexen-1-yl)-3-buten-2-one
Soluble in :
	alcohol
	dipropylene glycol
	fixed oils
	paraffin oil
	water, 24.67 mg/L @ 25C (est)
Insoluble in :
	water
	glycerin
Stability :
	acid cleaner
	alcoholic lotion
	antiperspirant
	deo stick
	detergent perborate
	fabric softener
	hard surface cleaner
	liquid detergent
	non-discoloring in most media
	shampoo
	soap
Potential Blenders : note
	allyl amyl glycolate	FR
iso	amyl benzoate	FL/FR
alpha-	amyl cinnamaldehyde	FL/FR
iso	amyl salicylate	FL/FR
	amyris wood oil	FL/FR
	animal carbolactone	FR
para-	anisyl acetate	FL/FR
para-	anisyl alcohol	FL/FR
	atractylis absolute	FR
	bay leaf oil	FL/FR
	beeswax absolute	FL/FR
	benzyl acetate	FL/FR
	benzyl propionate	FL/FR
	benzylidene acetone	FL
	bois de rose oil brazil	FL/FR
iso	butyl cinnamate	FL/FR
	caraway seed oil	FL/FR
	carrot seed oil	FL/FR
	cassie concrete	FR
	cinnamyl alcohol	FL/FR
	citronellol	FL/FR
	citronellyl formate	FL/FR
	clary sage oil france	FL/FR
	coriander seed oil	FL/FR
	costus valerolactone	FR
para-	cresyl caprylate	FL/FR
	currant bud absolute black	FL/FR
	cyclamen aldehyde	FL/FR
	cyclohexyl ethyl alcohol	FL/FR
alpha-	damascone	FL/FR
beta-	damascone	FL/FR
	davana oil	FL/FR
gamma-	decalactone	FL/FR
9-	decen-1-ol	FL/FR
	diethyl dimethyl-2-cyclohexenone	FR
	dihydro-alpha-ionone	FL/FR
	dihydrojasmone	FL/FR
	dimethyl alpha-ionone	FR
	dimethyl anthranilate	FL/FR
	dimethyl benzyl carbinyl acetate	FL/FR
	dimethyl benzyl carbinyl butyrate	FL/FR
	dimethyl benzyl carbinyl isobutyrate	FR
	dimethyl ionone	FR
	dodecanal (aldehyde C-12 lauric)	FL/FR
	ethyl cinnamate	FL/FR
	ethyl myristate	FL/FR
2-	ethyl octine carbonate	FL
	ethyl phenyl acetate	FL/FR
iso	eugenyl acetate	FL/FR
	floral pyranol	FR
	gardenia oxide	FR
	geraniol	FL/FR
	green acetate	FR
	gurjun balsam oil	FR
	heliotropyl acetone	FL/FR
(Z)-3-	hexen-1-yl benzoate	FL/FR
(Z)-3-	hexen-1-yl salicylate	FL/FR
alpha-	hexyl cinnamaldehyde	FL/FR
	hyacinth ether	FR
	hydroxycitronellal	FL/FR
alpha-	ionyl acetate	FR
alpha-	irone	FL/FR
(Z)-	leaf acetal	FL/FR
	leerall	FR
	linalool	FL/FR
laevo-	linalool	FL/FR
	linalool oxide	FL/FR
	melon nonenoate	FL/FR
	methyl 2-undecynoate	FL
	methyl cedryl ketone	FL/FR
	methyl cinnamate	FL/FR
	methyl dihydrojasmonate	FL/FR
(E)-beta-	methyl ionone	FL/FR
alpha-	methyl ionone	FL/FR
beta-iso	methyl ionone	FL/FR
N-	methyl ionone	FL/FR
pseudo	methyl ionone	CS
pseudo-iso	methyl ionone	CS
(E)-alpha-	methyl ionone (44-50%)	FL/FR
(E)-alpha-	methyl ionone (50-60%)	FL/FR
alpha-iso	methyl ionone (50% min.)	FL/FR
alpha-iso	methyl ionone (60% min.)	FL/FR
alpha-iso	methyl ionone (70% min.)	FL/FR
(E)-alpha-	methyl ionone (74-80%)	FL/FR
alpha-iso	methyl ionone (80% min.)	FL/FR
alpha-iso	methyl ionone (90% min.)	FL/FR
	methyl isoeugenol	FL/FR
	muguet carboxaldehyde	FR
	muguet octadienol	FR
	myristyl alcohol	FL/FR
	myrtenyl isobutyrate
beta-	naphthyl ethyl ether	FL/FR
	nerol	FL/FR
	nerolidol	FL/FR
	nonanal (aldehyde C-9)	FL/FR
	nonanol	FL/FR
	ocean propanal	FL/FR
	orris	FR
	orris butenone	FR
	orris capronate	FL/FR
	orris pyridine 25% ipm	FR
	orris root absolute	FL/FR
	orris root concrete	FL/FR
	patchouli ethanone	FR
	patchouli oil	FL/FR
	peony alcohol	FR
	phenethyl acetate	FL/FR
	phenethyl alcohol	FL/FR
	phenethyl anthranilate	FL/FR
	phenethyl phenyl acetate	FL/FR
	phenyl acetaldehyde dimethyl acetal	FL/FR
3-	phenyl propionaldehyde	FL/FR
3-	phenyl propyl alcohol	FL/FR
	raspberry ketone	FL/FR
	raspberry ketone acetate	FL/FR
	raspberry ketone methyl ether	FL/FR
	rhodinol	FL/FR
	rose butanoate	FL/FR
	santall	FR
	strawberry glycidate 1 (aldehyde C-16)	FL/FR
	styralyl acetate	FL/FR
alpha-	terpineol	FL/FR
	tetrahydrofurfuryl propionate	FL
	tetrahydroionol	FR
	tetrahydrolinalool	FL/FR
	tobacco dodecane	FR
	tonka bean absolute	FR
gamma-	undecalactone (aldehyde C-14)	FL/FR
10-	undecen-1-al (aldehyde C-11 undecylenic)	FL/FR
	vanilla absolute 100%	FL/FR
	verymoss	FR
	violet decenol	FR
	violet dienyne	FR
	violet flower absolute	FL/FR
	violet leaf absolute	FL/FR
	violet leaf concrete	FR
	violet methyl carbonate	FR
	violet nitrile	FR
	violet propanol	FR
	watermelon ketone	FR
	woody acetate	FR
	woody amylene	FR
Potential Uses :
	abronia	FR
	acacia cassie farnesiana	FR
	aimant
	almond	FR
	amber	FR
	ambrene
	angel
	apple blossom	FR
	apricot	FR
	azalea	FR
	balsam	FR
	banana	FR
	bergamot	FR
	berry	FR
	blackberry	FR
	blueberry	FR
	boronia	FR
	cassis black currant bud	FL/FR
	cedar	FR
	chanel #5
	cherry	FR
	cherry black	FR
	cherry blossom	FR
	christmas blends	FR
	citrus	FR
	crabapple blossom	FR
	currant	FR
	emeraude
	fir
	fixer
	floral	FR
	florida breeze
	gardenia	FR
	genet genista broom	FR
	grape	FR
	hibiscus	FR
	honey miel	FR
	hugonia
	hyacinth jacinthe	FR
	jasmin	FR
	l'heure bleue
	l'origan
	leaf
	lemon	FR
	lily	FR
	linden blossom limeflower tilleul	FR
	loganberry dewberry	FR
	lotus	FR
	meadow country	FR
	muguet lily of the valley	FR
	mulberry	FR
	musk	FR
	opoponax	FL/FR
	oriental	FR
	orris iris	FR
	papaya	FR
	paris
	passion fruit	FR
	pine	FR
	plum	FR
	poppy red	FR
	powder	FR
	raspberry	FR
	rose	FR
	rose red	FR
	rose tea rose	FR
	rose white	FR
	sandalwood	FR
	scandal
	strawberry	FR
	sweet pea	FR
	tabu
	tide
	tropical	FL
	tuberose	FR
	valerian	FL/FR
	violet	FR
	wallflower	FR
	woody	FR
	ylang ylang	FR
Natural Occurrence in : note
	acacia farnesiana	S
	almond roasted almond
	blackberry
	brandy grape brandy
	carrot	S
data page	champaca concrete @ 0.03%	S
	currant black currant
	raspberry
	rum
	sphaeranthus indicus l.	S
	tea
	tobacco burley tobacco
	whiskey
	wine

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