Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CAS 52557-97-8) — Woody Middle Note Fragrance Ingredient

ByThe Good Scents
Woody · Green

Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate

CAS 52557-97-8

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

What Is Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate?

Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate is a synthetic fragrance ingredient used in modern perfumery. It’s found in niche and avant-garde fragrances seeking unique woody-amber effects. This molecule matters because it offers perfumers a novel way to create depth without traditional materials, appealing to those who enjoy unconventional scent profiles.

Safety Profile

USE WITH AWARENESS
Generally safeUse with awarenessProfessional use
✓ No major restrictions
⚠ Limited safety data available
CAS
52557-97-8
Formula
Mixture
MW
Variable
Odor Family
Woody · Green
Layer 1 · Enthusiast

What Does Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate Smell Like?

This bicyclic ester delivers a crisp, modern woody character with facets of fresh-cut lumber and polished stone. The opening suggests camphoraceous coolness that evolves into a dry, slightly resinous heart. Unlike traditional woods, it carries a mineralic sharpness reminiscent of wet slate. The dry-down reveals subtle ambery warmth without sweetness, leaving a clean yet persistent trail. Performance is moderate with good diffusion.

Scent Profile
Layer 2

2D Molecular Structure

Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate

SMILES: COC(=O)C1C2CCC(C2)C1(C)C

Chemistry, Properties & Perfumer Guide

The Chemistry

This bicyclic ester belongs to the bornane derivative class, structurally related to camphor but with distinct steric constraints. The methyl ester group introduces polarity while the rigid bicyclic framework prevents conformational flexibility. Industrial synthesis typically involves Diels-Alder reactions followed by esterification. The 3,3-dimethyl substitution pattern creates significant steric hindrance, influencing both odor characteristics and metabolic stability.

Physical & Chemical Properties

AppearanceColorless to pale yellow liquid
Molecular WeightEstimated ~180 g/mol

Perfumer Guide

Note Position
Middle
Volatility
Moderate (2-4 hours)
Blending
Good
ApplicationTypical %RangeNotes
Fine Fragrance0.5-2%Up to 5%Modern woody accent
Functional Fragrance0.1-0.5%Up to 1%Clean wood effect

Classic Accords

Tip: Use as a bridge between citrus top notes and amber bases to prevent harsh transitions.

Alternatives & Comparisons

1
Isobornyl acetate CAS 125-12-2

Offers similar woody-camphoraceous character but with more pronounced pine notes and higher volatility.

2
Vertofix Coeur CAS 68039-49-6

Provides comparable woody persistence with added cedar-like smoothness and better blending properties.

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 published as of 2023.

Sustainability

As a synthetic material, this ingredient avoids natural resource depletion concerns. Production typically uses petrochemical feedstocks, though green chemistry approaches could potentially utilize bio-based precursors. The rigid structure suggests good biodegradability potential but requires specific testing.

Explore Methyl 3,3-dimethylbicyclo[2.2.1]heptane-2-carboxylate

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References

  1. Bauer et al. (2001). Modern Synthetic Methods in Perfumery. Chemistry & Biodiversity.

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

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Ingredient Data Sheet

CAS 52557-97-8

Physical Properties

Molecular Weight182.26 g/mol🔬 PubChem
LogP (Octanol-Water)2.8🔬 PubChem
Boiling Point214 °C🔬 EPA CompTox
Vapor Pressure0.0417 mmHg @ 25°C📊 OPERA
Flash Point82.2 °C🔬 EPA CompTox
Involatility Index0.0033💻 Calculated
log Kp (skin permeability)-1.824💻 Calculated
SMILESCC1(CC2CC(C1C2)C(=O)OC)C🔬 PubChem

Volatility & Performance

Fragrance NoteHeart💻 Calculated
Volatility ClassVery slow💻 Calculated
Persistence Score2.5 / 5💻 Calculated

Odor & Flavor

Functional Groupsesterether💻 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: DTXSID6052162

Physical Properties

Molecular Weight 182.263 g/mol🔬 EPA CompTox
Density 0.99 g/cm^3📊 OPERA
Boiling Point 220.676 °C📊 OPERA
Melting Point 50.95 °C📊 OPERA
Flash Point 82.611 °C📊 OPERA
Refractive Index 1.47 Dimensionless📊 OPERA
Molar Volume 181.239 cm^3/mol📊 OPERA

Partition & Solubility

LogP (Octanol-Water) 3.38 Log10 unitless📊 OPERA
LogD (pH 5.5) 3.38 Log10 unitless📊 OPERA
LogD (pH 7.4) 3.38 Log10 unitless📊 OPERA
LogKoa (Octanol-Air) 5.2 Log10 unitless📊 OPERA
Water Solubility 0.002 mol/L📊 OPERA
Henry's Law Constant 0.001 atm-m3/mole📊 OPERA

Transport Properties

Vapor Pressure 0.105 mmHg📊 OPERA
Viscosity 3.374 cP📊 OPERA
Surface Tension 31.208 dyn/cm📊 OPERA
Thermal Conductivity 116.326 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 50.606 cm^3/mol📊 OPERA
Polarizability 20.062 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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