cuminyl nitrile

Cuminyl nitrile, also known as 4-(1-methylethyl)benzonitrile, is an aromatic nitrile compound characterized by a medium-intensity spicy fragrance reminiscent of cumin with a dry and green nuance. This synthetic molecule has the molecular formula C₁₀H₁₁N and features an aromatic benzene ring substituted with an isopropyl group and a nitrile functional group. The compound appears as a liquid used primarily in fragrance applications due to its stable and tenacious odor profile, which is less pungent than related aldehydic agents but valued for its lasting effect. Its synonyms include benzonitrile, 4-(1-methylethyl)-, p-isopropylbenzonitrile, and 4-isopropylbenzonitrile. A controlled vocabulary entry can be found at PubChem CID 26289. Cuminyl nitrile is generally synthesized through organic chemical routes tailored to produce specific fragrance ingredients in the flavor and fragrance industry.

Cuminyl nitrile occurs predominantly as a synthetic ingredient designed to replicate or substitute natural cumin oil components in perfumery and fragrance formulations. It contributes a spicy, warm cumin note with added green and dry characteristics. The compound is primarily employed as a fragrance agent in products requiring a spicy, herbal aroma and can stand in for natural cumin or eucalyptus oils in some applications. Its odor signature lends itself to use in compositions referencing spice, herbal, and green notes. Regulatory use levels are guided by the IFRA (Global) standard, which recommends maximum concentrations up to 1.0000% in fragrance concentrates to ensure safety and optimal sensory performance. Due to its profile, it enhances blend complexity without overpowering related aromas. It is not approved for flavor use. Additionally, cuminyl nitrile may function as a balsam or spice note substitute within complex odor mixtures.

Cuminyl nitrile exhibits physicochemical traits critical for formulation chemists designing fragrances or aroma compounds. It has a molecular weight of approximately 145.2 g/mol and a molecular formula of C₁₀H₁₁N. The compound has a boiling point range between 230 and 231 °C at 760 mm Hg, reflecting moderate volatility suitable for lasting scent perception. Its vapor pressure at 25 °C is low (0.062 mm Hg), indicating limited tendency to evaporate quickly and contributing to substantivity on skin or substrate. The estimated logarithm of the octanol–water partition coefficient (logP) is 3.091, signifying moderate lipophilicity that favors solubility in oily media but limited water solubility, which is corroborated by contradictory solubility data; it dissolves in alcohol but has minimal water solubility estimated at 119.5 mg/L at 25 °C. The flash point is 200 °F (approximately 93 °C), reflecting a moderate ignition risk under typical handling conditions. Altogether these properties support stable incorporation into fragrance oils and perfumery products, granting enhanced durability and a distinctive aromatic profile.

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
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(IUPAC):	Periodic Table of the Elements
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Safety information

Preferred SDS: View
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:
oral-rat LD50 3900 mg/kg Food and Chemical Toxicology. Vol. 21, Pg. 837, 1983.
Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg Food and Chemical Toxicology. Vol. 21, Pg. 837, 1983.
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 cuminyl nitrile usage levels up to:
	1.0000 % in the fragrance concentrate.
Recommendation for cuminyl nitrile flavor usage levels up to:
	not for flavor use.

Safety references

EPI System: View

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Toxicology Citations:Search

EPA Substance Registry Services (TSCA):13816-33-6

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :26289

National Institute of Allergy and Infectious Diseases:Data

WGK Germany:2

4-propan-2-ylbenzonitrile

Chemidplus:0013816336