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heliotropyl diethyl acetal
Heliotropyl diethyl acetal is a synthetic fragrance compound with a medium floral odor used primarily for amber and heliotrope scent notes in perfumery.
General Material Description
Heliotropyl diethyl acetal, also known as 5-(diethoxymethyl)-1,3-benzodioxole and commonly referred to as piperonyl diethyl acetal, is an organic aromatic compound featuring a benzodioxole ring substituted with a diethoxymethyl group. It appears as a colorless to pale yellow liquid, exhibiting a mild to medium floral, sweet, and slightly spicy odor reminiscent of heliotrope and almond-like nuances. Its molecular formula is C12H16O4. This compound is frequently employed in fragrance applications to impart floral and amber characteristics. Obtained through synthetic organic methods, heliotropyl diethyl acetal is referenced under the PubChem identifier CID 95136, linking to detailed structural and chemical data. Its aromatic profile and physicochemical stability support its use in complex fragrance compositions.
Occurrence, Applicability & Potential Uses
Heliotropyl diethyl acetal does not occur naturally but is synthetically prepared for use predominantly in the fragrance industry. It is valued for its medium-strength floral odor, with substantial substantivity lasting up to 88 hours at full concentration. This compound enhances scent profiles associated with amber, gardenia, hawthorn, new-mown hay, heliotrope, jasmine, lilac, lily of the valley, meadowsweet, spice, and tonka bean aromas. According to IFRA (Global) standards, its use is regulated with a maximum recommended concentration of 5.0% in fragrance concentrates. It is not approved for flavor use. Its chemical properties make it suitable for inclusion in perfumes, personal care products, and air fresheners where persistent floral notes are desired.
Physico-Chemical Properties Summary
Heliotropyl diethyl acetal presents a molecular weight of approximately 224.26 g/mol with the formula C12H16O4. It is a moderately lipophilic compound, estimated by a logP value of 3.078, contributing to its solubility profile: readily soluble in alcohol and moderately soluble in water under ambient conditions, though generally considered insoluble in water. The substance has a boiling point range of 276 to 277 °C at standard atmospheric pressure (760 mm Hg) and a low vapor pressure of 0.008 mmHg at 25 °C, indicative of low volatility. Its specific gravity lies between 1.113 and 1.121 at 20 °C, reflecting its density relative to water. The flash point is measured at 185 °F (~85 °C), indicating moderate flammability risk in handling. Stability data suggest sensitivity to alkalis but no significant instability under standard conditions, supporting formulation work in various fragrance products.
FAQ
What is heliotropyl diethyl acetal and what are its primary characteristics?
Heliotropyl diethyl acetal is a synthetic aromatic compound classified as 5-(diethoxymethyl)-1,3-benzodioxole. It is notable for its medium-strength floral scent with sweet and slightly spicy nuances, commonly used in fragrance formulations. Its chemical formula is C12H16O4, and it appears as a colorless to pale yellow liquid. It is primarily employed as a fragrance agent to impart floral and amber odor notes.
How and where is heliotropyl diethyl acetal used commercially?
Heliotropyl diethyl acetal is utilized almost exclusively in the fragrance industry, where it contributes floral, amber, and sweet tones to perfumes, personal care products, and air fresheners. Its scent profiles complement notes such as gardenia, heliotrope, jasmine, and tonka bean. The compound is synthesized chemically and is not extracted from natural sources. Formulators incorporate it at recommended concentrations adhering to IFRA (Global) safe use standards, with a maximum of 5% allowed in fragrance concentrates.
What safety regulations and sourcing considerations apply to heliotropyl diethyl acetal?
According to IFRA (Global) guidelines, heliotropyl diethyl acetal usage is limited to 5% by weight in fragrance formulations to ensure consumer safety. It is classified as an irritant under European classification (Xi), with hazard statements indicating potential irritation to skin and eyes, necessitating appropriate handling measures such as avoiding direct contact and wearing protective clothing. It is not authorized for flavor use due to lack of approval and safety data in that context. The compound is registered under CAS number 40527-42-2, with regulatory data accessible via the European Chemicals Agency (ECHA) and other safety databases.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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| Perfumer & Flavorists | Start search |
| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Other Information
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2932.29.6550 |
| ChemSpider: | View |
General Material Information
| Preferred name | heliotropyl diethyl acetal |
| Trivial Name | 5-(Diethoxymethyl)-1,3-benzodioxole |
| Short Description | piperonyl diethyl acetal |
| Formula | C12 H16 O4 |
| CAS Number | 40527-42-2 |
| ECHA Number | 254-956-0 |
| FDA UNII | 6QXA88ATN9 |
| Nikkaji Number | J50.700H |
| Beilstein Number | 0085612 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| Diffusions Aromatiques | Ernesto Ventós |
| Inoue Perfumery | Pell Wall Perfumes |
| Penta International | Penta International Corporation |
| Ernesto Ventós S.A. |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 224.25631713867 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 9.272 to 9.339 |
| Boiling Point | 276 to 277°C @ 760 mm Hg |
| Vapor Pressure | 0.008 mmHg @ 25 °C |
| Flash Point TCC Value | 85 °C TCC |
| logP (o/w) | 3.078 est |
| Solubility | |
| alcohol | Yes |
| water, 247.3 mg/L @ 25 °C (est) | Yes |
| water | No |
| Stability | |
| alkalis | Unspecified |
Organoleptic Properties
| Odor Type: Floral | |
| floral, sweet, spicy, heliotrope | |
| Odor strength | medium |
| Substantivity | 88 hour(s) at 100.00 % |
| Luebke, William tgsc, (1997) | At 100.00 %. mild floral sweet spicy meadow sweet |
Potential Uses
| Applications | |
| Odor purposes | Amber , Gardenia , Hawthorn , Hay new mown hay , Heliotrope , Jasmin , Lilac , Lily of the valley , Meadowsweet , Spice , Tonka bean |
Safety Information
Safety information
| European information : | |
| Most important hazard(s): | |
| Xi - Irritant | |
| R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| intraperitoneal-mouse LDLo 500 mg/kg "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 396, 1955. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| fragrance agents | |||
| RIFM Fragrance Material Safety Assessment: Search | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for heliotropyl diethyl acetal usage levels up to: | |||
| 5.0000 % in the fragrance concentrate. | |||
| Recommendation for heliotropyl diethyl acetal flavor usage levels up to: | |||
| not for flavor use. | |||
Safety references
| EPI System: View |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):40527-42-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :95136 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 5-(diethoxymethyl)-1,3-benzodioxole |
| Chemidplus:0040527422 |