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grapefruit nitrile

Chemical Structure

General Material Information

Preferred name grapefruit nitrile
Trivial Name α,α,γ-Trimethylbenzenebutanenitrile
Short Description khusinil (IFF)
Formula C13 H17 N
CAS Number 75490-39-0
FDA UNII Search
xLogP3-AA 3.50 (est)
NMR Predictor External link
Synonyms
  • benzenebutanenitrile, a,a,g-trimethyl-
  • 2,2-dimethyl-4-phenylpentanenitrile
  • khusinil (IFF)
  • 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
  • 2,2-dimethyl-4-phenylpentanenitrile
  • Benzenebutanenitrile, α,α,γ-trimethyl-
  • Valeronitrile, 2,2-dimethyl-4-phenyl-
  • α,α,γ-Trimethylbenzenebutanenitrile
  • 2,2,4-Trimethyl-4-phenylbutanenitrile
  • 2,2-Dimethyl-4-phenyl-valeronitrile

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
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2926.90.0000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 187.28549194336
Boiling Point 294 to 295°C @ 760 mm Hg
Vapor Pressure 0.002 mmHg @ 25 °C
Flash Point TCC Value 110 °C TCC
logP (o/w) 2.895
Shelf life 24 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
water, 14.67 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Citrus
citrus, gardenia, grapefruit, burnt, autumn, leafy, vetiver
Odor strength medium
Substantivity 68 hour(s) at 10.00 % in dipropylene glycol
Luebke, William tgsc, (2009) At 100.00 %. citrus gardenia grapefruit burnt autumn leaves vetiver
General comment Adds sparkle and bloom to most compounds. Grapefruit, rhubarb, vetivert, green, woody
Arcadi Boix Camps, writing in 2009, when it was still a captive, tells us that it is “chemically related to Symrise’s Hydrocitronitrile but it smells totally different. It is extraordinarily citrussy-grapefruitlike with a torrent of freshness within its molecule.” Citrus-grapefruit, fruity-rhubarb, woody, green, vetivert

Potential Uses

Applications
Odor purposes Citrus, Grapefruit, Woody

Safety Information

Safety information

European information :
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.
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:
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 grapefruit nitrile usage levels up to:
10.0000 % in the fragrance concentrate.
Recommendation for grapefruit nitrile flavor usage levels up to:
not for flavor use.

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):75490-39-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :156605
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
2,2-dimethyl-4-phenylpentanenitrile
Chemidplus:0075490390