Benzeneacetaldehyde, 3,4-dimethyl- (CAS 68844-97-3) — Floral Heart Note Fragrance Ingredient
Benzeneacetaldehyde, 3,4-dimethyl-
CAS 68844-97-3
What Is Benzeneacetaldehyde, 3,4-dimethyl-?
Benzeneacetaldehyde, 3,4-dimethyl- is a synthetic fragrance ingredient used in perfumery to add depth and complexity. It is typically found in fine fragrances and personal care products. This compound is valued for its ability to enhance floral and spicy accords, making it a versatile tool for perfumers.
Safety Profile
USE WITH AWARENESSWhat Does Benzeneacetaldehyde, 3,4-dimethyl- Smell Like?
Benzeneacetaldehyde, 3,4-dimethyl- offers a rich, warm aroma with floral and spicy undertones. Its top note is slightly sharp, evolving into a heart of sweet, honey-like warmth with a hint of cinnamon. The dry-down reveals a subtle woody base, adding longevity to fragrances. Its complexity makes it a favorite for enhancing oriental and floral compositions.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
2D Molecular Structure
SMILES: CC1=CC=C(CC=O)C=C1C
Chemistry, Properties & Perfumer Guide
The Chemistry
Benzeneacetaldehyde, 3,4-dimethyl- is a synthetic aromatic aldehyde. It belongs to the phenylacetaldehyde family, known for their floral and spicy characteristics. The compound is typically synthesized through Friedel-Crafts acylation or oxidation routes. Its structure features a benzene ring with methyl and aldehyde functional groups, contributing to its distinct olfactory profile.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-3% | Up to 5% | Adds spicy floral depth |
| Personal Care | 0.5-1% | Up to 2% | Used in soaps and lotions |
Classic Accords
Tip: Use sparingly to avoid overpowering other notes in the composition.
Alternatives & Comparisons
A simpler analog with a more straightforward floral character, less spicy.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No specific IFRA restrictions. Follow general guidelines for aldehydes.
GHS Classification
RIFM Assessment
RIFM assessment pending. Use with caution until full safety data is available.
Sustainability
As a synthetic ingredient, Benzeneacetaldehyde, 3,4-dimethyl- is produced in controlled environments, minimizing environmental impact. Its synthesis avoids the need for natural resource extraction, though energy use in production should be considered.
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References
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorPhysicochemical Properties
DTXSID: DTXSID0052673
Physical Properties
| Molecular Weight | 148.205 g/mol🔬 EPA CompTox |
| Density | 0.972 g/cm^3📊 OPERA |
| Boiling Point | 236.749 °C📊 OPERA |
| Melting Point | 7.617 °C📊 OPERA |
| Flash Point | 107.91 °C📊 OPERA |
| Refractive Index | 1.512 Dimensionless📊 OPERA |
| Molar Volume | 152.12 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 2.56 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 2.56 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 2.56 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 5.24 Log10 unitless📊 OPERA |
| Water Solubility | 0.005 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.146 mmHg📊 OPERA |
| Viscosity | 2.139 cP📊 OPERA |
| Surface Tension | 34.41 dyn/cm📊 OPERA |
| Thermal Conductivity | 139.36 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 | 2 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 45.639 cm^3/mol📊 OPERA |
| Polarizability | 18.093 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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