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valerophenone
Valerophenone is an aromatic ketone known for its balsamic odor, occurring naturally in celery seed and used primarily in natural extractives.
General Material Description
Valerophenone, also known by its IUPAC name 1-phenylpentan-1-one, is an aromatic ketone compound with molecular formula C11H14O and a molar mass of approximately 162.23 g/mol. It is characterized by a balsamic odor reminiscent of valerian, contributing to woody and herbal aromatic profiles. This compound appears as a clear liquid with specific gravity near 0.975 at 20 °C and refractive index between 1.514 and 1.516 at the same temperature. Also referenced under synonyms such as butyl phenyl ketone and pentanophenone, valerophenone is documented in chemical databases like ChEBI. It naturally occurs in certain plant extracts, notably celery seed oils, and has applications primarily within natural substances and extractives industries due to its distinctive odor qualities.
Occurrence, Applicability & Potential Uses
Valerophenone occurs naturally in celery seed and is present in celery seed oil, including CO2 extracts from India where it constitutes up to 0.12% in some samples. The compound’s presence in these botanical sources supports its applicability in natural extractives. Its balsamic, herbal, and woody odor properties make it a candidate for use as a fragrance ingredient, although current usage guidelines indicate it is not employed as a flavoring agent. Regulations such as those under the FEMA (United States) guide its use in natural substances while restricting certain application levels. These measures ensure controlled usage aligned with safety data available for valerophenone.
Physico-Chemical Properties Summary
Valerophenone is a clear aromatic ketone with a molecular weight of 162.23 g/mol and a formula of C11H14O. It exhibits a specific gravity close to 0.975 and refractive index near 1.515 at 20 °C, indicating moderate density and optical properties suitable for formulation. Its melting point ranges from -10 to -7 °C and it shows a low boiling point under reduced pressure (105 to 107 °C at 5 mm Hg), reflecting its volatility characteristics. The vapor pressure at 25 °C is approximately 0.024 mmHg, suggesting moderate evaporation rate at room temperature. The estimated logP value of 3.2 corresponds to moderate lipophilicity, influencing solubility patterns relevant to solvents and biological media. Valerophenone is soluble in alcohol and has limited water solubility estimated at 137 mg/L at 25 °C, affecting its formulation in aqueous systems. Its flash point measured by tag closed cup is 216 °F (about 102 °C), indicating a relatively high ignition threshold making it stable under normal handling. These properties collectively determine its behavior in product development and extraction processes.
FAQ
What is valerophenone and what are its key characteristics?
Valerophenone is an aromatic ketone with a chemical structure identified as 1-phenylpentan-1-one. It presents a balsamic, herbal, and woody odor and appears as a clear liquid at ambient temperatures. The compound has the molecular formula C11H14O and a molecular weight of approximately 162.23 g/mol. It naturally occurs in celery seed and celery seed oil extracts and is known for its distinctive smell profile influential in natural fragrance formulations.
Where does valerophenone occur naturally and how is it typically used?
Valerophenone is found naturally in celery seed and its derivatives such as celery seed oil, including CO2 extracts from regions like India. Its aromatic properties—balsamic, herbal, and woody—make it suitable for use in natural substances and extractives, especially in fragrance applications. Despite its odor qualities, current industry guidelines do not support its use as a flavoring agent, limiting it primarily to non-flavor fragrance ingredient roles.
Are there any regulations or safety considerations associated with valerophenone?
Valerophenone's inclusive regulatory framework is reflected in standards such as FEMA (United States) which monitor its use in natural extractives. Safety data indicate no significant hazards under typical handling conditions, with no classification under OSHA HCS (US) or notable hazard statements. Nonetheless, it is recommended to avoid contact with skin and eyes and to keep it out of reach of children. Usage levels for fragrance or flavor purposes are not established for liberal application, emphasizing cautious formulation and compliance with regional chemical safety guidelines.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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Literature & References
| 1-phenylpentan-1-one | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1009-14-9 |
| Pubchem (cid): | 66093 |
| Pubchem (sid): | 135025558 |
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 |
| CHEBI: | View |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | HMDB31208 |
| FooDB: | FDB003231 |
| Export Tariff Code: | 2914.70.9000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
General Material Information
| Preferred name | valerophenone |
| Trivial Name | Valerophenone |
| Short Description | 1-pentanone, 1-phenyl- |
| Formula | C11 H14 O |
| CAS Number | 1009-14-9 |
| ECHA Number | 213-767-3 |
| FDA UNII | F27Q043NT1 |
| Nikkaji Number | J30.878A |
| Beilstein Number | 1907717 |
| MDL | MFCD00009480 |
| xLogP3-AA | 3.00 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| BOC Sciences | Glentham Life Sciences |
| Santa Cruz Biotechnology | Sigma-Aldrich: Aldrich |
| TCI AMERICA |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 162.23178100586 |
| Specific gravity | @ 20 °C |
| Pounds per Gallon | 8.114 to 8.131 |
| Refractive Index | 1.514 to 1.516 @ 20 °C |
| Melting Point | -10 to -7°C @ 760 mm Hg |
| Boiling Point | 105 to 107°C @ 5 mm Hg |
| Vapor Pressure | 0.024 mmHg @ 25 °C |
| Flash Point TCC Value | 102.22 °C TCC |
| logP (o/w) | 3.202 est |
| Solubility | |
| alcohol | Yes |
| water, 137.3 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Balsamic | |
| balsamic, valerian root | |
| General comment | At 100.00 %. balsam valerian |
Occurrences
| (data available) |
Safety Information
Safety information
| Preferred SDS: View | |
| European information : | |
| Most important hazard(s): | |
| None - None found. | |
| S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. | |
| 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: | |||
| natural substances and extractives | |||
| Recommendation for valerophenone usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for valerophenone 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):1009-14-9 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :66093 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:3 |
| 1-phenylpentan-1-one |
| Chemidplus:0001009149 |