grapefruit nitrile 75490-39-0

grapefruit nitrile

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IUPAC name :

2,2-dimethyl-4-phenylpentanenitrile

InChI :

InChI=1/C13H17N/c1-11(9-13(2,3)10-14)12-7-5-4-6-8-12/h4-8,11H,9H2,1-3H3

InChIKey :

GWCCFAFCQHECBM-UHFFFAOYAL

SMILES :

CC(CC(C)(C)C#N)C1=CC=CC=C1

cas number :	75490-39-0
(EINECS) number :	422-580-8
eu annex :	608-038-00-5
molar refractivity :	58.84 ± 0.3 cm3
parachor :	484.8 ± 4.0 cm3
index of refraction :	1.503 ± 0.02
surface tension :	35.2 ± 3.0 dyne/cm
density :	0.941 ± 0.06 g/cm3
polarizability :	23.32 ± 0.5 10-24cm3
XlogP :	3.30
molecular weight :	187.2807800
formula :	C13 H17 N
NMR Predictor :	Predict

export tariff code :

2926.90.0000

fda reg :

unspecified

Suppliers :

IFF :

Khusinil
Odor: Adds sparkle and bloom to most compounds. Grapefruit, rhubarb, vetivert, green, woody.

organoleptics :

odor description :
at 100.00 %.

citrus grapefruit vetiver

substantivity :

29 hour(s) at 100.00 %

properties :

appearence :

colorless to pale yellow clear liquid

Food Chemicals Codex Listed :

boiling point :

294.00 to 295.00 °C. @ 760.00 mm Hg

flash point :

230.00 °F. TCC ( 110.00 °C. )

logP (o/w) :

3.34

safety :

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 36 - Wear suitable protective clothing.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for grapefruit nitrile usage levels up to :

10.0000 % in the fragrance concentrate.

recommendation for grapefruit nitrile usage levels up to :

not for flavor use.

safety references :

EPI System :

view

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

2,2-dimethyl-4-phenylpentanenitrile

(EINECS) number :

422-580-8

chemidplus :

075490390

EPA Substance Registry Services :

75490-39-0

references :

2,2-dimethyl-4-phenylpentanenitrile

pubchem :

734014

other :

synonyms :
2,2-	dimethyl-4-phenylpentanenitrile
	khusinil
alpha,alpha,gamma-	trimethyl benzene butane nitrile
alpha,alpha,gamma-	trimethyl benzenebutanenitrile
2,2,4-	trimethyl-4-phenyl butane nitrile
2,2,4-	trimethyl-4-phenyl butanenitrile
2,2,4-	trimethyl-4-phenylbutane nitrile
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	acetoxymethyl isolongifolene
	amber spirolene
	amyris acetate
	benzyl anthranilate
	bergoxane
iso	butyl ionone
iso	butyl quinoline
	cedar cyclododecatriene
	cedryl formate
	dehydronootkatone
2-(1,1-	dimethyl ethyl)-4-methyl cyclohexanol
2,4-	dimethyl-3-cyclohexene-1-methanyl acetate
(E,E)-2,4-	dodecadien-1-al
	formoxymethyl isolongifolene
	grapefruit indene
	grapefruit octenone
	grapefruit oil
	grapefruit oil c.p.
	grapefruit oil CO2 extract
	grapefruit oil terpeneless
	grapefruit pentanol
	herbal norbornane
(E,E)-2,4-	hexadien-1-al
alpha-	ionol
alpha-	ionyl acetate
	magnolia indene
	mandarin oil uruguay
	methyl cedryl ketone
alpha-iso	methyl ionol
	methyl ionyl acetate
iso	methyl tetrahydroionyl acetate
	muhuhu wood oil
	nootkatone
	phenyl glycol diacetate
alpha-	terpineol
alpha-	terpinyl methyl ether
(±)-2,4,8-	trimethyl-7-nonen-2-ol
	undecanal dimethyl acetal
	undecanol
	valencene
	vetiver pentanone
	vetiveryl acetate
(odor and/or flavor) used in :
	citrus
	grapefruit
	woody
natural occurrence in :
	not found in nature

information only - not sold by The Good Scents Company.

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