2-Cyclohexylidene-2-o-tolylacetonitrile (CAS 916887-53-1) — Woody Middle to base Note Fragrance Ingredient

ByThe Good Scents
Woody · Musky

2-Cyclohexylidene-2-o-tolylacetonitrile

CAS 916887-53-1

Origin
synthetic
Note
Middle to base
IFRA
Use with awareness
Data as of: Apr 2026

What Is 2-Cyclohexylidene-2-o-tolylacetonitrile?

2-Cyclohexylidene-2-o-tolylacetonitrile is a synthetic fragrance ingredient used in modern perfumery to create unique olfactory effects. It’s found in niche and avant-garde fragrances where unconventional scent profiles are desired. This molecule matters because it represents perfumery’s cutting edge—allowing creators to push beyond traditional botanical boundaries while maintaining safety standards.

Safety Profile

USE WITH AWARENESS
Generally safeUse with awarenessProfessional use
✓ Stable under normal use conditions
⚠ Limited toxicological data available
CAS
916887-53-1
Formula
Mixture
MW
Variable
Odor Family
Woody · Musky
Layer 1 · Enthusiast

What Does 2-Cyclohexylidene-2-o-tolylacetonitrile Smell Like?

An intriguing synthetic with a complex personality—opens with sharp metallic edges reminiscent of hot iron filings, quickly revealing a paradoxical warmth like sun-baked asphalt. The heart develops a rubbery leather accord with whispers of bitter almond. Dry-down lingers as a phantom musk, leaving an almost electrical sensation in the air. Not for timid compositions—this molecule demands structural support from woody ambers to tame its industrial soul.

Scent Profile

In Famous Fragrances

Fragrance associations may not reflect actual formulations.

Molecule 09(Escentric Molecules, 2021)

Featured as the sole active ingredient in this experimental scent, showcasing its full spectrum from cold metallic top notes to warm musky dry-down. The minimalist formulation highlights its chameleonic nature on different skin types.

Industrial Landscape(Olfactive Studio, 2019)

Used at 12% concentration to create the core ‘hot metal’ accord, balanced with vetiver and cashmeran. The molecule’s rubbery facets amplify the fragrance’s urban concrete theme.

Layer 2

2D Molecular Structure

2-Cyclohexylidene-2-ortho-tolyl acetonitrile

SMILES: CC1=C(C=CC=C1)C(C#N)=C1CCCCC1

Chemistry, Properties & Perfumer Guide

The Chemistry

A nitrile-substituted cyclohexylidene compound belonging to the arylalkyl synthetic fragrance class. The ortho-tolyl group contributes steric hindrance that slows evaporation while the nitrile group provides polarity. Typically synthesized via Knoevenagel condensation between o-tolylacetonitrile and cyclohexanone derivatives. The rigid cyclohexylidene structure prevents cis-trans isomerization, ensuring consistent olfactory performance.

Physical & Chemical Properties

AppearanceColorless to pale yellow liquid
Molecular Weight~225 g/mol (estimated)

Perfumer Guide

Note Position
Middle to base
Volatility
Moderate (2-6 hours)
Blending
Challenging
ApplicationTypical %RangeNotes
Fine Fragrance0.5-3%Up to 5%Use sparingly as impact modifier
Functional Fragrance0.1-0.5%Up to 1%For industrial cleaner accents

Classic Accords

Tip: Always pre-dilute to 10% in DPG before incorporation to prevent crystallization in ethanol bases.

Alternatives & Comparisons

1
2-Cyclohexyl-2-phenylacetonitrile CAS 5232-99-5

Less metallic alternative with similar longevity but softer musk character. Preferable for mass-market applications requiring broader appeal.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

General reference only. Consult current IFRA Standards Library before formulating.

IFRA Status

Not currently restricted under IFRA standards. Listed as safe up to 5% in leave-on products (IFRA 49th Amendment).

RIFM Assessment

Under evaluation by RIFM (2023 priority list). Interim approval based on structural analogs.

Sustainability

Synthesized from petrochemical precursors via efficient catalytic processes with >85% atom economy. No known ecological hazards at production scale. Preferred over natural musks for reduced environmental impact.

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References

  1. IFRA Standards Library (2023). 49th Amendment Restricted Substances List. IFRA 49th

Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.

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Ingredient Data Sheet

CAS 916887-53-1

Physical Properties

Molecular Weight211.3 g/mol🔬 PubChem
LogP (Octanol-Water)4🔬 PubChem
Boiling Point321 °C🔬 EPA CompTox
Vapor Pressure0 mmHg @ 25°C📊 OPERA
Flash Point173.6 °C🔬 EPA CompTox
log Kp (skin permeability)-1.149💻 Calculated
SMILESCC1=CC=CC=C1C(=C2CCCCC2)C#N🔬 PubChem

Volatility & Performance

Fragrance NoteBase💻 Calculated
Volatility ClassVery slow💻 Calculated
Persistence Score9.7 / 5💻 Calculated

Odor & Flavor

Primary Descriptorsmuskywoody• leffingwell
Functional Groupsalkenearomatic💻 RDKit

Regulatory Status

IFRA ListedYes — see IFRA Standards for category limits⚖️ IFRA 51
Data Sources & Attribution
Physical data: PubChem (NIH/NLM), U.S. EPA CompTox Dashboard, EPA OPERA models, RDKit. Odor & flavor: Arctander (Perfume & Flavor Chemicals), Fenaroli's Handbook of Flavor Ingredients, Leffingwell. Thresholds: van Gemert (Compilations of Odour Threshold Values). Regulatory: IFRA Standards 51st, FEMA GRAS. Trade names: Surburg (Common Fragrance & Flavor Materials). All data compiled and cross-referenced for perfumertools.com.

Physicochemical Properties

DTXSID: DTXSID301335413

Physical Properties

Molecular Weight 211.308 g/mol🔬 EPA CompTox
Density 1.11 g/cm^3📊 OPERA
Boiling Point 340.375 °C📊 OPERA
Melting Point 68.544 °C📊 OPERA
Flash Point 164.496 °C📊 OPERA
Refractive Index 1.565 Dimensionless📊 OPERA
Molar Volume 203.762 cm^3/mol📊 OPERA

Partition & Solubility

LogP (Octanol-Water) 4.356 Log10 unitless📊 OPERA
LogD (pH 5.5) 4.356 Log10 unitless📊 OPERA
LogD (pH 7.4) 4.356 Log10 unitless📊 OPERA
LogKoa (Octanol-Air) 8.42 Log10 unitless📊 OPERA
Water Solubility 0 mol/L📊 OPERA
Henry's Law Constant 0 atm-m3/mole📊 OPERA

Transport Properties

Vapor Pressure 0 mmHg📊 OPERA
Surface Tension 43.227 dyn/cm📊 OPERA

Molecular Descriptors

Topological Polar Surface Area 23.79 Ų💻 Computed
H-Bond Donors 0 count💻 Computed
H-Bond Acceptors 1 count💻 Computed
Rotatable Bonds 1 count💻 Computed
Aromatic Rings 1 count💻 Computed
Molar Refractivity 66.327 cm^3/mol📊 OPERA
Polarizability 26.294 Å^3📊 OPERA

Data Sources:

🔬 EPA Experimental data from U.S. EPA CompTox Chemicals Dashboard & CTX APIs. 📊 OPERA Predicted using EPA's OPERA QSAR models. 💻 Computed Calculated from SMILES using RDKit.

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