Propanoic acid, 2,2-dimethyl-, (1S)-1-methyl-2-(1-methylethoxy)-2-oxoethyl ester (CAS 1584709-99-8) — Woody Middle Note Fragrance Ingredient

ByThe Good Scents
Woody · Sweet

Propanoic acid, 2,2-dimethyl-, (1S)-1-methyl-2-(1-methylethoxy)-2-oxoethyl ester

CAS 1584709-99-8

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

What Is Propanoic acid, 2,2-dimethyl-, (1S)-1-methyl-2-(1-methylethoxy)-2-oxoethyl ester?

This synthetic ester is a specialized fragrance ingredient used in modern perfumery. It contributes to complex accords in niche and designer fragrances. While not commonly recognized by name, it plays a subtle role in creating sophisticated scent profiles.

Safety Profile

GENERALLY SAFE
Generally safeUse with awarenessProfessional use
✓ No major safety concerns
⚠ Limited safety data available
CAS
1584709-99-8
Formula
Mixture
MW
Variable
Odor Family
Woody · Sweet
Layer 1 · Enthusiast

What Does Propanoic acid, 2,2-dimethyl-, (1S)-1-methyl-2-(1-methylethoxy)-2-oxoethyl ester Smell Like?

This ester delivers a nuanced olfactory profile with fruity-woody undertones. The initial impression suggests ripe pears transitioning into a dry cedar-like heart. The dry-down reveals subtle musky facets with a clean, slightly powdery finish. Its character evolves gracefully, adding depth without overwhelming other notes.

Scent Profile
Layer 2

2D Molecular Structure

(S)-1-Isopropoxy-1-oxo-2-propanyl pivalate

SMILES: CC(C)OC(=O)[C@H](C)OC(=O)C(C)(C)C

Chemistry, Properties & Perfumer Guide

The Chemistry

This chiral ester belongs to the class of branched-chain carboxylic acid esters. The stereochemistry at the (1S) position contributes to its specific odor profile. Synthesized through esterification reactions, it demonstrates how subtle structural modifications can create unique olfactory properties. The 2,2-dimethylpropanoic acid moiety provides stability while the methoxy group influences volatility.

Physical & Chemical Properties

Perfumer Guide

Note Position
Middle
Volatility
Medium (2-6 hours)
Blending
Good
ApplicationTypical %RangeNotes
Fine Fragrance0.5-2%Up to 5%Used as modifier
Functional Fragrance0.1-1%Up to 3%For subtle effects

Classic Accords

Tip: Use sparingly to enhance woody-fruity accords without dominating the composition.

Alternatives & Comparisons

1
Isoamyl acetate CAS 123-92-2

For stronger fruity banana-like notes when more pronounced fruit character is desired.

Layer 3

Safety, Regulatory & Sustainability

⚠ Regulatory Disclaimer

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

IFRA Status

No IFRA restrictions currently apply.

RIFM Assessment

Not currently evaluated by RIFM.

Sustainability

As a synthetic material, this ester is produced through controlled chemical processes. While not derived from natural sources, its efficient synthesis minimizes environmental impact compared to some natural alternatives that require extensive agricultural resources.

Explore Propanoic acid, 2,2-dimethyl-, (1S)-1-methyl-2-(1-methylethoxy)-2-oxoethyl ester

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References

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

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    Ingredient Data Sheet

    CAS 1584709-99-8

    Physical Properties

    Molecular Weight216.27 g/mol🔬 PubChem
    LogP (Octanol-Water)2.6🔬 PubChem
    Boiling Point207.5 °C🔬 EPA CompTox
    Vapor Pressure0.27 mmHg @ 25°C📊 OPERA
    Flash Point84.4 °C🔬 EPA CompTox
    Involatility Index0.0198💻 Calculated
    log Kp (skin permeability)-2.173💻 Calculated
    SMILESCC(C)OC(=O)C(C)OC(=O)C(C)(C)C🔬 PubChem

    Volatility & Performance

    Fragrance NoteHeart💻 Calculated
    Volatility ClassSlow💻 Calculated
    Persistence Score1 / 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: DTXSID701019582

    Physical Properties

    Molecular Weight 216.277 g/mol🔬 EPA CompTox
    Density 0.949 g/cm^3🔬 EPA CTX
    Boiling Point 207.5 °C🔬 EPA CTX
    Melting Point -9.079 °C📊 OPERA
    Flash Point 84.21 °C🔬 EPA CTX
    Refractive Index 1.431 Dimensionless📊 OPERA
    Molar Volume 217.876 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 3.32 Log10 unitless🔬 EPA CTX
    LogD (pH 5.5) 2.536 Log10 unitless📊 OPERA
    LogD (pH 7.4) 2.536 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 5.51 Log10 unitless📊 OPERA
    Water Solubility 0.007 mol/L📊 OPERA
    Henry's Law Constant 0 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0.323 mmHg🔬 EPA CTX
    Viscosity 1.874 cP📊 OPERA
    Surface Tension 28.335 dyn/cm📊 OPERA
    Thermal Conductivity 130.726 mW/(m*K)📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 52.6 Ų💻 Computed
    H-Bond Donors 0 count💻 Computed
    H-Bond Acceptors 4 count💻 Computed
    Rotatable Bonds 3 count💻 Computed
    Aromatic Rings 0 count💻 Computed
    Molar Refractivity 56.443 cm^3/mol📊 OPERA
    Polarizability 22.376 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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