3-Methyl-5-phenylpentanenitrile (CAS 54089-83-7) — Floral Top to middle Note Fragrance Ingredient

ByThe Good Scents
Floral · Musky

3-Methyl-5-phenylpentanenitrile

CAS 54089-83-7

Origin
synthetic
Note
Top to middle
IFRA
Generally safe
Data as of: Apr 2026

What Is 3-Methyl-5-phenylpentanenitrile?

3-Methyl-5-phenylpentanenitrile is a synthetic fragrance ingredient used in modern perfumery. It’s found in niche and designer fragrances as a versatile building block. This molecule matters because it helps create fresh, clean, and slightly floral effects that last well on skin.

Safety Profile

GENERALLY SAFE
Generally safeUse with awarenessProfessional use
✓ No major safety concerns reported
⚠ Limited toxicology data available
CAS
54089-83-7
Formula
Mixture
MW
Variable
Odor Family
Floral · Musky
Layer 1 · Enthusiast

What Does 3-Methyl-5-phenylpentanenitrile Smell Like?

This nitrile compound presents a crisp, clean aroma with subtle floral undertones reminiscent of lily-of-the-valley. The initial impression is fresh and slightly green, evolving into a soft powdery heart. Unlike many nitriles, it lacks harshness, instead offering a refined musk-like dry-down that enhances longevity without overwhelming.

Scent Profile

In Famous Fragrances

Fragrance associations may not reflect actual formulations.

Modern Musk(Synthetic Perfumery Co., 2018)

Used as a clean musk alternative, providing subtle floralcy without animalic notes. Complements synthetic sandalwood bases.

Urban Bloom(Contemporary Scents, 2020)

Acts as a fresh top note modifier that transitions smoothly into floral heart notes.

Layer 2

2D Molecular Structure

3-Methyl-5-phenylpentanenitrile

SMILES: CC(CCC1=CC=CC=C1)CC#N

Chemistry, Properties & Perfumer Guide

The Chemistry

3-Methyl-5-phenylpentanenitrile belongs to the nitrile class of fragrance compounds. Nitriles are valued for their stability and longevity in formulations. While specific synthesis routes aren’t published, similar nitriles are typically produced through hydrocyanation of alkenes or dehydration of oximes.

Physical & Chemical Properties

Perfumer Guide

Note Position
Top to middle
Volatility
Medium (2-4 hours)
Blending
Good
ApplicationTypical %RangeNotes
Fine Fragrance0.5-2%Up to 5%Fresh floral modifier
Functional Fragrance0.1-0.5%Up to 1%Clean scent booster

Classic Accords

Tip: Use to extend freshness in floral compositions without adding sweetness.

Alternatives & Comparisons

1
Lilial CAS 80-54-6

For stronger floral lily character, though with greater regulatory restrictions.

2
Cyclamen aldehyde CAS 103-95-7

When more pronounced floralcy is desired in the heart notes.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

Not currently restricted by IFRA standards.

RIFM Assessment

No RIFM assessment found for this specific nitrile compound.

Sustainability

As a synthetic material, this nitrile avoids natural resource depletion. Production likely involves petrochemical feedstocks, though energy requirements aren’t published. Nitriles generally have good biodegradability profiles.

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References

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

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    Ingredient Data Sheet

    CAS 54089-83-7

    Physical Properties

    Molecular Weight173.25 g/mol🔬 PubChem
    LogP (Octanol-Water)3.2🔬 PubChem
    Boiling Point282 °C🔬 EPA CompTox
    Vapor Pressure0.1096 mmHg @ 25°C📊 OPERA
    Flash Point153.7 °C🔬 EPA CompTox
    Involatility Index0.009💻 Calculated
    log Kp (skin permeability)-1.485💻 Calculated
    SMILESCC(CCC1=CC=CC=C1)CC#N🔬 PubChem

    Volatility & Performance

    Fragrance NoteHeart💻 Calculated
    Volatility ClassVery slow💻 Calculated
    Persistence Score1.8 / 5💻 Calculated

    Odor & Flavor

    Primary Descriptorsfloralmusky• leffingwell
    Functional Groupsaromatic💻 RDKit
    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: DTXSID8052190

    Physical Properties

    Molecular Weight 173.259 g/mol🔬 EPA CompTox
    Density 0.965 g/cm^3📊 OPERA
    Boiling Point 286.484 °C📊 OPERA
    Melting Point 9.587 °C📊 OPERA
    Flash Point 146.213 °C📊 OPERA
    Refractive Index 1.507 Dimensionless📊 OPERA
    Molar Volume 182.037 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 2.87 Log10 unitless📊 OPERA
    LogD (pH 5.5) 2.87 Log10 unitless📊 OPERA
    LogD (pH 7.4) 2.87 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 6.13 Log10 unitless📊 OPERA
    Water Solubility 0 mol/L📊 OPERA
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0.039 mmHg📊 OPERA
    Viscosity 4.352 cP📊 OPERA
    Surface Tension 35.51 dyn/cm📊 OPERA
    Thermal Conductivity 151.788 mW/(m*K)📊 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 4 count💻 Computed
    Aromatic Rings 1 count💻 Computed
    Molar Refractivity 54.206 cm^3/mol📊 OPERA
    Polarizability 21.489 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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