1,1-Diethoxyheptane (CAS 688-82-4) — Green Top to middle Note Fragrance Ingredient

ByThe Good Scents
Green · Citrus

1,1-Diethoxyheptane

CAS 688-82-4

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

What Is 1,1-Diethoxyheptane?

1,1-Diethoxyheptane is a synthetic fragrance ingredient used primarily in industrial applications and some niche perfumery. It’s rarely encountered by consumers directly but may appear in specialty fragrances. This compound matters as a building block for creating fruity, green, or herbal scent profiles in modern perfumery.

Safety Profile

GENERALLY SAFE
Generally safeUse with awarenessProfessional use
✓ No major safety concerns reported
⚠ Limited toxicological data available
CAS
688-82-4
Formula
Mixture
MW
Variable
Odor Family
Green · Citrus
Layer 1 · Enthusiast

What Does 1,1-Diethoxyheptane Smell Like?

1,1-Diethoxyheptane presents a crisp, green character with fruity undertones reminiscent of unripe apples and freshly cut grass. The initial burst carries a slightly alcoholic edge that quickly evolves into a cleaner, more diffusive aroma. As it dries down, it reveals subtle herbal nuances that blend well with citrus and woody notes, making it useful for creating modern green accords.

Scent Profile
Layer 2

2D Molecular Structure

Heptane, 1,1-diethoxy-

SMILES: CCCCCCC(OCC)OCC

Chemistry, Properties & Perfumer Guide

The Chemistry

1,1-Diethoxyheptane belongs to the acetal class of compounds, formed through the reaction of heptanal with ethanol. These structures are known for their stability and ability to slowly release aldehydes, making them useful in controlled fragrance release applications. The synthesis typically involves acid-catalyzed condensation reactions under controlled conditions.

Physical & Chemical Properties

Boiling PointNot available
DensityNot available

Perfumer Guide

Note Position
Top to middle
Volatility
Medium (1-3 hours)
Blending
Good
ApplicationTypical %RangeNotes
Functional Fragrance0.5-2%Up to 5%Green modifier
Fine Fragrance0.1-1%Up to 2%Specialty use

Classic Accords

Tip: Use sparingly in citrus or green compositions to add diffusion and lift.

Alternatives & Comparisons

1
1,1-Diethoxyethane CAS 105-57-7

Shorter chain version with more pronounced fruity character

2
Heptanal diethyl acetal CAS 688-82-4

Similar structure with slightly different release profile

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

No RIFM assessment currently available for this material.

Sustainability

As a synthetic material, 1,1-Diethoxyheptane has minimal environmental impact in production. Its synthesis from petrochemical feedstocks raises standard sustainability concerns associated with all synthetic fragrance materials, but its efficient production and low usage levels mitigate these factors.

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References

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

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    Ingredient Data Sheet

    CAS 688-82-4

    Physical Properties

    Molecular Weight188.31 g/mol🔬 PubChem
    LogP (Octanol-Water)3.7🔬 PubChem
    Boiling Point222 °C🔬 EPA CompTox
    Vapor Pressure0.537 mmHg @ 25°C📊 OPERA
    Flash Point50.4 °C🔬 EPA CompTox
    Involatility Index0.0422💻 Calculated
    log Kp (skin permeability)-1.222💻 Calculated
    SMILESCCCCCCC(OCC)OCC🔬 PubChem

    Volatility & Performance

    Fragrance NoteHeart💻 Calculated
    Volatility ClassSlow💻 Calculated
    Persistence Score0.5 / 5💻 Calculated

    Odor & Flavor

    Primary Descriptorscitrusfreshgreenherballeafywaxy• leffingwell
    Functional Groupsether💻 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: DTXSID9060996

    Physical Properties

    Molecular Weight 188.31 g/mol🔬 PubChem
    Density 0.842 g/cm^3📊 OPERA
    Boiling Point 216.179 °C📊 OPERA
    Melting Point -51.405 °C📊 OPERA
    Flash Point 64.726 °C📊 OPERA
    Refractive Index 1.42 Dimensionless📊 OPERA
    Molar Volume 223.211 cm^3/mol📊 OPERA

    Partition & Solubility

    LogP (Octanol-Water) 4.108 Log10 unitless📊 OPERA
    LogD (pH 5.5) 4.108 Log10 unitless📊 OPERA
    LogD (pH 7.4) 4.108 Log10 unitless📊 OPERA
    LogKoa (Octanol-Air) 5.86 Log10 unitless📊 OPERA
    Water Solubility 0.002 mol/L📊 OPERA
    Henry's Law Constant 0.001 atm-m3/mole📊 OPERA

    Transport Properties

    Vapor Pressure 0.337 mmHg📊 OPERA
    Viscosity 1.587 cP📊 OPERA
    Surface Tension 25.695 dyn/cm📊 OPERA
    Thermal Conductivity 131.682 mW/(m*K)📊 OPERA

    Molecular Descriptors

    Topological Polar Surface Area 18.46 Ų💻 Computed
    H-Bond Donors 0 count💻 Computed
    H-Bond Acceptors 2 count💻 Computed
    Rotatable Bonds 9 count💻 Computed
    Aromatic Rings 0 count💻 Computed
    Molar Refractivity 56.459 cm^3/mol📊 OPERA
    Polarizability 22.382 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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