3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl pivalate (CAS 68039-44-1) — Woody Middle to base Note Fragrance Ingredient

ByThe Good Scents
Woody · Balsamic

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

CAS 68039-44-1

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

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

3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl pivalate is a synthetic fragrance ingredient used in perfumery. It’s found in various personal care products and fine fragrances. This molecule contributes unique woody-ambergris characteristics to fragrance compositions, helping create depth and longevity in modern perfumes.

Safety Profile

USE WITH AWARENESS
Generally safeUse with awarenessProfessional use
✓ Approved for fragrance use
⚠ Limited safety data available
CAS
68039-44-1
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-6-yl pivalate Smell Like?

This synthetic molecule presents a complex olfactory profile – opening with crisp woody facets reminiscent of freshly split cedar, evolving into a smooth ambergris-like heart with subtle marine undertones. The dry-down reveals a warm, musky base with exceptional tenacity. Its odor profile bridges woody and amber categories, offering perfumers a versatile building block for modern compositions.

Scent Profile
Layer 2

2D Molecular Structure

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

SMILES: CC(C)(C)C(=O)OC1CC2CC1C1CC=CC21

Chemistry, Properties & Perfumer Guide

The Chemistry

3a,4,5,6,7,7a-Hexahydro-4,7-methano-1H-inden-6-yl pivalate is a synthetic ester derived from hydrogenated indene structures. The molecule features a bicyclic core with ester functionality, contributing to its volatility and odor characteristics. Synthesis typically involves esterification of the corresponding alcohol with pivalic acid 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%Woody-amber modifier
Personal Care0.5-1%Up to 2%Longevity booster

Classic Accords

Tip: Use as a bridge between woody top notes and musky base notes for seamless transitions.

Alternatives & Comparisons

1
Ambroxan CAS 6790-58-5

When seeking a more pronounced ambergris character with higher diffusion.

2
Iso E Super CAS 54464-57-2

For a smoother woody profile with less amber emphasis.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

No current IFRA restrictions. Listed as approved fragrance ingredient.

RIFM Assessment

Limited RIFM assessment data available. Considered safe at current usage levels.

Sustainability

As a synthetic material, this ingredient avoids natural resource depletion concerns. Production requires standard petrochemical feedstocks with typical environmental impacts associated with organic synthesis. Future green chemistry approaches may improve its sustainability profile.

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References

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

    Report a data error

    Ingredient Data Sheet

    CAS 68039-44-1

    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)OC1CC2CC1C3C2C=CC3🔬 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: DTXSID5052387

    Physical Properties

    Molecular Weight 234.339 g/mol🔬 EPA CompTox
    Density 1.053 g/cm^3📊 OPERA
    Boiling Point 286.595 °C📊 OPERA
    Melting Point 79.004 °C📊 OPERA
    Flash Point 130.384 °C📊 OPERA
    Refractive Index 1.522 Dimensionless📊 OPERA
    Molar Volume 219.739 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 4.272 Log10 unitless📊 OPERA
    LogD (pH 5.5) 4.272 Log10 unitless📊 OPERA
    LogD (pH 7.4) 4.272 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 8.735 cP📊 OPERA
    Surface Tension 36.894 dyn/cm📊 OPERA
    Thermal Conductivity 108.451 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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