3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl pivalate (CAS 68039-45-2) — Woody Middle to base Note Fragrance Ingredient

ByThe Good Scents
Woody · Balsamic

3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl pivalate

CAS 68039-45-2

Origin
synthetic
Note
Middle to base
IFRA
Generally safe
Data as of: Apr 2026

What Is 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl pivalate?

3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl pivalate is a synthetic fragrance ingredient used in perfumery. It’s found in various modern fragrances, particularly those aiming for woody or ambery accords. This compound contributes depth and longevity to fragrance compositions, making it valuable for creating sophisticated scent profiles.

Safety Profile

GENERALLY SAFE
Generally safeUse with awarenessProfessional use
✓ Safe in regulated products
⚠ Check for skin sensitivity
CAS
68039-45-2
Formula
Mixture
MW
Variable
Odor Family
Woody · Balsamic
Layer 1 · Enthusiast

What Does 3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl pivalate Smell Like?

This synthetic molecule offers a complex olfactory profile, blending woody and ambery nuances with a subtle sweetness. The top notes present a crisp, slightly camphoraceous character that evolves into a heart of warm, resinous tones. The dry-down reveals a persistent woody-amber base, adding depth and tenacity to fragrance compositions. Its behavior resembles natural ambergris but with more controlled volatility.

Scent Profile
Layer 2

2D Molecular Structure

3a,4,5,6,7,7a-Hexahydro-1H-4,7-methanoinden-5-yl 2,2-dimethylpropanoate

SMILES: CC(C)(C)C(=O)OC1CC2CC1C1C=CCC21

Chemistry, Properties & Perfumer Guide

The Chemistry

3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-5-yl pivalate is a synthetic ester derived from bicyclic terpenoid structures. The molecule features a pivalate ester group attached to a complex bicyclic hydrocarbon framework. This structural combination creates unique odor properties while maintaining good stability in formulations. Synthesis typically involves esterification of the corresponding alcohol with pivaloyl chloride under controlled conditions.

Physical & Chemical Properties

Perfumer Guide

Note Position
Middle to base
Volatility
Moderate (2-6 hours)
Blending
Good
ApplicationTypical %RangeNotes
Fine Fragrance1-3%Up to 5%Adds woody-amber depth
Functional Fragrance0.5-1%Up to 2%Used for longevity

Classic Accords

Tip: Use in small quantities to enhance woody accords without overpowering the composition.

Alternatives & Comparisons

1
Ambroxan CAS 6790-58-5

When seeking a more diffusive ambery note with better stability in various formulations.

2
Iso E Super CAS 54464-57-2

For a smoother woody-amber effect with less pronounced character.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

No IFRA restrictions currently apply to this material.

RIFM Assessment

Currently under review by RIFM for comprehensive safety assessment.

Sustainability

As a synthetic material, this compound offers consistent quality and avoids natural resource depletion. Production can be optimized for minimal environmental impact through green chemistry principles. The synthetic origin ensures reliable supply without seasonal variations.

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References

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

    Report a data error

    Ingredient Data Sheet

    CAS 68039-45-2

    Physical Properties

    Molecular Weight234.33 g/mol🔬 PubChem
    LogP (Octanol-Water)3.6🔬 PubChem
    Boiling Point290 °C🔬 EPA CompTox
    Vapor Pressure0 mmHg @ 25°C📊 OPERA
    Flash Point127.4 °C🔬 EPA CompTox
    log Kp (skin permeability)-1.573💻 Calculated
    SMILESCC(C)(C)C(=O)OC1CC2CC1C3C2CC=C3🔬 PubChem

    Volatility & Performance

    Fragrance NoteBase💻 Calculated
    Volatility ClassVery slow💻 Calculated
    Persistence Score10.1 / 5💻 Calculated

    Odor & Flavor

    Functional Groupsesteretheralkene💻 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: DTXSID0052388

    Physical Properties

    Molecular Weight 234.339 g/mol🔬 EPA CompTox
    Density 1.053 g/cm^3📊 OPERA
    Boiling Point 286.619 °C📊 OPERA
    Melting Point 79.081 °C📊 OPERA
    Flash Point 130.326 °C📊 OPERA
    Refractive Index 1.522 Dimensionless📊 OPERA
    Molar Volume 219.739 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 4.242 Log10 unitless📊 OPERA
    LogD (pH 5.5) 4.242 Log10 unitless📊 OPERA
    LogD (pH 7.4) 4.242 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 7.25 Log10 unitless📊 OPERA
    Water Solubility 0 mol/L📊 OPERA
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0.001 mmHg📊 OPERA
    Viscosity 8.887 cP📊 OPERA
    Surface Tension 36.894 dyn/cm📊 OPERA
    Thermal Conductivity 108.464 mW/(m*K)📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 26.3 Ų💻 Computed
    H-Bond Donors 0 count💻 Computed
    H-Bond Acceptors 2 count💻 Computed
    Rotatable Bonds 1 count💻 Computed
    Aromatic Rings 0 count💻 Computed
    Molar Refractivity 67.033 cm^3/mol📊 OPERA
    Polarizability 26.574 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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