Short ReviewRIFM fragrance ingredient safety assessment, 3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carbonitrile, CAS registry number 68084-04-8
Section snippets
Identification
Chemical Name: 3-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carbonitrile Chemical Name: 3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)- CAS Registry Number: 68084-04-8 CAS Registry Number: 21690-43-7 Synonyms: 3-Cyclohexene-1-carbonitrile, 3-(4-methyl-3-pentenyl)-; 3-(4-methyl-3-pentenyl)cyclohex-3-ene-1-carbonitrile; Azuril; Myrac Nitrile; 3-(4-Methylpent-3-en-1-yl)cyclohex-3-ene-1-carbonitrile; 3-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carbonitrile Synonyms: 3-Cyclohexene-1-carbonitrile,
Physical data*
- 1.
Boiling Point: 300.67 °C (EPI Suite)
- 2.
Flash Point: >93 °C (GHS)
- 3.
Log Kow: 4.75 (EPI Suite)
- 4.
Melting Point: 37.76 °C (EPI Suite)
- 5.
Water Solubility: 2.349 mg/L (EPI Suite)
- 6.
Specific Gravity**: 0.91800 to 0.92800 @ 20.00 °C
- 7.
Vapor Pressure: 0.000783 mm Hg @ 20 °C (EPI Suite v4.0), 0.00144 mm Hg @ 25 °C (EPI Suite)
- 8.
UV Spectra: No significant absorbance between 290 and 700 nm; molar absorption coefficient is below the benchmark (1000 L mol−1 ∙ cm−1)
- 9.
Appearance/Organoleptic**: A colorless to pale yellow clear
Exposure to fragrance ingredient***
- 1.
Volume of Use (Worldwide Band): 10–100 metric tons per year (IFRA, 2015)
- 2.
95th Percentile Concentration in Hydroalcoholics: 0.001% (RIFM, 2014)
- 3.
Inhalation Exposure*: 0.00058 mg/kg/day or 0.046 mg/day (RIFM, 2014)
- 4.
Total Systemic Exposure**: 0.00061 mg/kg/day (RIFM, 2014)
*95th percentile calculated exposure derived from concentration survey data in the Creme RIFM aggregate exposure model (Comiskey, 2015, 2017; Safford, 2015, 2017).
**95th percentile calculated exposure; assumes 100% absorption unless
Derivation of systemic absorption
- 1.
Dermal: Assumed 100%
- 2.
Oral: Assumed 100%
- 3.
Inhalation: Assumed 100%
Computational toxicology evaluation
- 1.
Cramer Classification: Class III, High
Expert Judgment | Toxtree v 2.6 | OECD QSAR Toolbox v 3.2 |
---|---|---|
III | III | III |
- 2.
Analogs Selected:
- a.
Genotoxicity: None
- b.
Repeated Dose Toxicity: None
- c.
Reproductive Toxicity: None
- d.
Skin Sensitization: None
- e.
Phototoxicity/Photoallergenicity: None
- f.
Local Respiratory Toxicity: None
- g.
Environmental Toxicity: None
- 3.
Read-across Justification: None
Metabolism
No relevant data available for inclusion in this safety assessment.
Additional References: None.
Natural occurrence (discrete chemical) or composition (NCS)
3-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carbonitrile and 3-cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)- are not reported to occur in foods by the VCF*.
*VCF (Volatile Compounds in Food): database/Nijssen, L.M.; Ingen-Visscher, C.A. van; Donders, J.J.H. (eds). – Version 15.1 – Zeist (The Netherlands): TNO Triskelion, 1963–2014. A continually updated database containing information on published volatile compounds which have been found in natural (processed) food products. Includes FEMA
REACH dossier
3-(4-Methyl-3-pentenyl)-3-cyclohexene-1-carbonitrile is pre-registered for 2010, no dossier available as of 11/12/19. 3-Cyclohexene-1-carbonitrile, 4-(4-methyl-3-pentenyl)- is pre-registered for 2013, no dossier available as of 11/12/19.
Conclusion
The existing information supports the use of this material as described in this safety assessment.
Genotoxicity
Based on the current existing data, 3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carbonitrile does not present a concern for genotoxicity.
Literature Search*
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RIFM Database: Target, Fragrance Structure-Activity Group materials, other references, JECFA, CIR, SIDS
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ECHA: https://echa.europa.eu/
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OECD Toolbox
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SciFinder: https://scifinder.cas.org/scifinder/view/scifinder/scifinderExplore.jsf
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TOXNET: https://toxnet.nlm.nih.gov/
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EPA ACToR: https://actor.epa.gov/actor/home.xhtml
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Declaration of competing interest
The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. We wish to confirm that there are no known conflicts of interest associated with this publication and there has been no significant financial support for this work that could have influenced its outcome. RIFM staff are employees of the Research Institute for Fragrance Materials, Inc. (RIFM). The Expert Panel receives a small
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