cis-3-Hexenal (CAS 6789-80-6) — Top Note Fragrance Ingredient
cis-3-Hexenal
CAS 6789-80-6
What Is cis-3-Hexenal?
cis-3-Hexenal (CAS 6789-80-6) is an aroma chemical used as a fragrance and flavour ingredient. Its odour is described as fresh, grassy and green, placing it within the green family as a top note with very high volatility. With a molecular weight of 98.14 (formula C6H10O), it is handled by perfumers as a building block for compositions where a fresh character is desired. The data below is compiled from public chemical and regulatory sources.
Safety Profile
HANDLE WITH CARE
What Does cis-3-Hexenal Smell Like?
The odour profile of cis-3-Hexenal is reported as fresh, grassy, green, leafy, pungent. The dominant facet is its fresh character, with the remaining notes adding nuance and complexity. As a top note it contributes to the opening of a fragrance. Perceived intensity and exact character depend on concentration, the carrier and the surrounding accord.
Scent Profile
Profile derived from public odour-descriptor data; relative, not absolute.
2D Molecular Structure
SMILES: CC\C=C/CC=O
Chemistry & Properties
The Chemistry
cis-3-Hexenal has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its canonical SMILES representation is CC/C=C\CC=O. Its reported log P (XLogP) of 1.10 indicates a moderately polar molecule, which informs how it partitions in a formula. Physical constants below are drawn from PubChem and EPA CompTox public datasets.
Physical & Chemical Properties
| Molecular Weight | 98.14 g/mol |
|---|---|
| Boiling Point | 127.3 °C |
| Melting Point | -51.00 °C |
| Flash Point | 31.05 °C |
| Density | 0.97 g/cm³ |
| Vapor Pressure | 11.20 mmHg |
| Water Solubility | 0.063 g/L |
| XLogP | 1.10 |
Perfumer Guide
Alternatives & Comparisons
Ingredients occupying a similar odour space — useful as substitutes or companions when cis-3-Hexenal is unavailable or restricted.
Shares green, fresh, grassy character — a candidate substitute or companion in the same odour space.
Shares green, fresh, grassy character — a candidate substitute or companion in the same odour space.
Shares apple, fresh, grassy character — a candidate substitute or companion in the same odour space.
Safety & Regulatory
⚠ Regulatory Disclaimer
General reference only. IFRA, REACH and EU Cosmetics Regulation standards update periodically. Consult the current IFRA Standards Library before formulating. Not legal or regulatory advice.
IFRA Status
No IFRA restriction recorded in the data set. This is not a guarantee of unrestricted status — always confirm against the current IFRA Standards Library.
GHS Classification
Signal word: Warning
Odour detection threshold (air): 0.0003181 ppb — a literature-curated value indicating its potency in the vapour phase.
Open cis-3-Hexenal in Fragrance Studio (Pro) for the calibrated vapour-pressure curve, the modelled odour-threshold estimate, and the substitute-matching engine across 2,900+ aromachemicals.
References & Sources
- PubChem Compound Summary (NIH) — search by InChIKey
- EPA CompTox Chemicals Dashboard — physicochemical & fate data
- IFRA Standards Library (49th / 51st Amendment)
Data: PubChem (NIH), EPA CompTox, IFRA. Last reviewed: Jun 2026.
Ingredient Data Sheet
CAS 6789-80-6Physical Properties
| Molecular Weight | 98.14 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 1.1🔬 PubChem |
| Boiling Point | 20 °C🔬 EPA CompTox |
| Vapor Pressure | 21.3796 mmHg @ 25°C📊 OPERA |
| Flash Point | 60 °C🔬 EPA CompTox |
| Involatility Index | 2.326💻 Calculated |
| log Kp (skin permeability) | -2.518💻 Calculated |
| SMILES | CCC=CCC=O🔬 PubChem |
Volatility & Performance
| Fragrance Note | Top💻 Calculated |
| Volatility Class | Fast💻 Calculated |
| Persistence Score | 0.5 / 5💻 Calculated |
Odor & Flavor
| Primary Descriptors | freshgrassygreenleafypungent• leffingwell |
| Functional Groups | aldehydealkene💻 RDKit |
| “It should be kept in mind, that solutions of this aldehyde - and many related aldehydes - in Ethylalcohol, Propyleneglycol and several other alcohols, may result in the formation of Acetals of odor types entirely different from those of the parent aldehydes. It is therefore safer to use Diethylphthalate as diluent for these aldehydes in work with perfumes. For”📖 Arctander | |
| cis-3-Hexenal has a powerful, deep-green, leafy odor.📖 Fenaroli | |
Flavor Notes (Arctander)
| “The subject aldehyde is used in flavor compositions in minute traces to introduce a natural, green note in many types of fruit flavor. Concentrations in the finished product may be about 0.2 to 5 ppm.”📖 Arctander |
Sensory Thresholds
| Odor Detection Threshold | 0.0108 ppm (n=26)📖 van Gemert |
Regulatory Status
| FEMA Number | FEMA 2561⚖️ FEMA GRAS |
| GRAS Status | Generally Recognized as Safe⚖️ FEMA GRAS |
| IOFI Classification | Nature Identical📖 Fenaroli |
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: DTXSID30884335
Physical Properties
| Molecular Weight | 98.145 g/mol🔬 EPA CompTox |
| Density | 0.97 g/cm^3🔬 EPA CTX |
| Boiling Point | 128.825 °C📊 OPERA |
| Melting Point | -37.4 °C📊 OPERA |
| Flash Point | 60.075 °C🔬 EPA CTX |
| Refractive Index | 1.422 Dimensionless📊 OPERA |
| Molar Volume | 118.509 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 1.428 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 1.428 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 1.428 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 3.65 Log10 unitless📊 OPERA |
| Water Solubility | 0.073 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 12.473 mmHg📊 OPERA |
| Viscosity | 0.595 cP📊 OPERA |
| Surface Tension | 24.786 dyn/cm📊 OPERA |
| Thermal Conductivity | 145.408 mW/(m*K)📊 OPERA |
Molecular Descriptors
| Topological Polar Surface Area | 17.07 Ų💻 Computed |
| H-Bond Donors | 0 count💻 Computed |
| H-Bond Acceptors | 1 count💻 Computed |
| Rotatable Bonds | 3 count💻 Computed |
| Aromatic Rings | 0 count💻 Computed |
| Molar Refractivity | 30.091 cm^3/mol📊 OPERA |
| Polarizability | 11.929 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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