2-Methyl-4-phenyl-2-butyl isobutyrate (CAS 10031-71-7) — Floral Top to Middle Note Fragrance Ingredient
2-Methyl-4-phenyl-2-butyl isobutyrate
CAS 10031-71-7
What Is 2-Methyl-4-phenyl-2-butyl isobutyrate?
2-Methyl-4-phenyl-2-butyl isobutyrate is a synthetic fragrance ingredient used in perfumes, cosmetics, and household products to add fruity and floral notes. It is often found in air fresheners, fabric conditioners, and personal care products. This ingredient helps create long-lasting, pleasant scents that enhance the overall fragrance experience.
Safety Profile
GENERALLY SAFEWhat Does 2-Methyl-4-phenyl-2-butyl isobutyrate Smell Like?
This ingredient offers a fruity and floral aroma with a subtle sweetness, reminiscent of ripe apples and fresh flowers. The scent evolves from a bright, uplifting top note to a more rounded, slightly woody base. Its dry-down is smooth and persistent, making it a versatile choice for perfumers.
In Famous Fragrances
Fragrance associations may not reflect actual formulations.
Used to enhance fruity and floral accords, adding a sweet, fresh dimension to the fragrance.
2D Molecular Structure
SMILES: CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1
Chemistry, Properties & Perfumer Guide
The Chemistry
2-Methyl-4-phenyl-2-butyl isobutyrate is an ester compound, synthesized through esterification reactions. It belongs to the class of synthetic aroma chemicals, designed to mimic natural fruity and floral scents. Its molecular structure allows for good stability and longevity in formulations.
Physical & Chemical Properties
| Boiling Point | N/A |
|---|---|
| Density | N/A |
Perfumer Guide
| Application | Typical % | Range | Notes |
|---|---|---|---|
| Fine Fragrance | 1-5% | Up to 10% | Adds fruity and floral nuances |
| Household Products | 0.5-2% | Up to 5% | Enhances freshness |
Classic Accords
Tip: Use in moderation to avoid overpowering other notes.
Alternatives & Comparisons
Offers a similar fruity-floral profile with slightly more sweetness.
Safety, Regulatory & Sustainability
⚠ Regulatory Disclaimer
General reference only. Consult current IFRA Standards Library before formulating.
IFRA Status
No IFRA restrictions currently apply.
EU Allergen Declaration
Not listed as an EU allergen.
RIFM Assessment
No specific RIFM assessment found.
Sustainability
As a synthetic ingredient, it is produced in controlled environments, reducing the environmental impact compared to natural extraction methods. Its synthesis can be optimized for minimal waste and energy use.
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References
- PubChem, 2-Methyl-4-phenyl-2-butyl isobutyrate PubChem
Data: PubChem (NIH), PubMed, RIFM, IFRA. Last reviewed: Apr 2026.
Report a data errorIngredient Data Sheet
CAS 10031-71-7Physical Properties
| Molecular Weight | 234.33 g/mol🔬 PubChem |
| LogP (Octanol-Water) | 4.1🔬 PubChem |
| Boiling Point | 250 °C🔬 EPA CompTox |
| log Kp (skin permeability) | -1.218💻 Calculated |
| SMILES | CC(C)C(=O)OC(C)(C)CCC1=CC=CC=C1🔬 PubChem |
Volatility & Performance
| Fragrance Note | Heart💻 Calculated |
Odor & Flavor
| Primary Descriptors | fruityherbalteatropical• leffingwell |
| Functional Groups | esteretheraromatic💻 RDKit |
| “Dry, floral-rosy odor with emphasis upon Phenylethyl dimethylcarbinyl formate. Such material displays very interesting odor characteristics, worthwhile making use of.”📖 Arctander | |
| 2-Methyl-4-phenyl-2-butyl isobutyrate has an herbaceous, tea-like, sweet odor and a fruit juice flavor.📖 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: DTXSID0064915
Physical Properties
| Molecular Weight | 234.339 g/mol🔬 EPA CompTox |
| Density | 0.954 g/cm^3🔬 EPA CTX |
| Boiling Point | 250 °C🔬 EPA CTX |
| Melting Point | 24.389 °C📊 OPERA |
| Flash Point | 113.62 °C📊 OPERA |
| Refractive Index | 1.49 Dimensionless📊 OPERA |
| Molar Volume | 241.705 cm^3/mol📊 OPERA |
Partition & Solubility
| LogP (Octanol-Water) | 4.669 Log10 unitless📊 OPERA |
| LogD (pH 5.5) | 4.669 Log10 unitless📊 OPERA |
| LogD (pH 7.4) | 4.669 Log10 unitless📊 OPERA |
| LogKoa (Octanol-Air) | 7.33 Log10 unitless📊 OPERA |
| Water Solubility | 0 mol/L📊 OPERA |
| Henry's Law Constant | 0 atm-m3/mole📊 OPERA |
Transport Properties
| Vapor Pressure | 0.011 mmHg📊 OPERA |
| Viscosity | 5.556 cP📊 OPERA |
| Surface Tension | 32.055 dyn/cm📊 OPERA |
| Thermal Conductivity | 129.489 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 | 5 count💻 Computed |
| Aromatic Rings | 1 count💻 Computed |
| Molar Refractivity | 69.931 cm^3/mol📊 OPERA |
| Polarizability | 27.723 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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