3-methyl pentyl angelate

3-methyl pentyl angelate is an ester compound with the molecular formula C₁₁H₂₀O₂, classified chemically as 2-butenoic acid, 2-methyl-, 3-methylpentyl ester, with a (2Z)-configuration. This compound exhibits a woody floral odor characteristic reminiscent of celery seed and chamomile, contributing to its use in fragrance compositions. Recognized by numerous synonyms including 3-methylpentyl (2Z)-2-methyl-2-butenoate and angelate-630, it is documented in public chemical databases such as PubChem. The compound occurs naturally, notably in Roman chamomile flower oil where it is a significant constituent. Its extraction or synthesis renders it valuable as a perfuming agent within cosmetic and fragrance industries. The sustained interest in this compound stems from its distinct scent profile and applicability as a fragrant ester.

3-methyl pentyl angelate is naturally present in Roman chamomile flower oil, accounting for approximately 22.69% of this essential oil, and is also found in garden chamomile plants. Its biological occurrence in these sources underlines its origin in nature-derived fragrances. The compound is primarily utilized as a fragrance agent, contributing woody and floral notes to perfume and cosmetic formulations. Regulatory frameworks such as the IFRA (Global) Code of Practice govern its use, setting parameters to ensure safe incorporation in perfuming products. Although it possesses aromatic attributes suited for flavor development, 3-methyl pentyl angelate is not recommended for flavoring applications according to current usage guidelines.

Exhibiting a molecular weight of approximately 184.28 g/mol, 3-methyl pentyl angelate has a boiling point ranging from 228 to 230°C at standard atmospheric pressure (760 mm Hg). Its vapor pressure is low, measured at 0.069 mmHg at 25°C, indicating moderate volatility suitable for fragrance volatility profiles. The compound demonstrates solubility in alcohol solvents, facilitating formulation in ethanol-based perfume bases, while being poorly soluble in water at an estimated 17.56 mg/L at 25°C. An estimated logP of around 4.3 suggests significant lipophilicity, influencing its distribution and evaporation behavior in product matrices. These physicochemical attributes are critical for formulators to achieve desired scent release and stability in fragranced products.

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
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(IUPAC):	Periodic Table of the Elements
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FooDB:	FDB004818
Typical G.C.
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Safety information

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:
Not determined
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 3-methyl pentyl angelate flavor usage levels up to:
	not for flavor use.

Safety references

EPI System: View

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Toxicology Citations:Search

EPA Substance Registry Services (TSCA):53082-58-9

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :6437020

National Institute of Allergy and Infectious Diseases:Data

3-methylpentyl (Z)-2-methylbut-2-enoate

Chemidplus:0053082589