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3-methyl cyclohexanol
3-methyl cyclohexanol is a cyclohexanol derivative with a solvent-like musty and fruity odor, used mainly as a flavoring agent and occurring in certain natural products.
General Material Description
3-methyl cyclohexanol is a cyclohexanol derivative characterized by a molecular formula of C7H14O and a molecular weight of approximately 114.19 g/mol. It appears as a clear liquid with sensory attributes described primarily as solvent-like with dry, musty, rummy, fusel, and fruity notes at high concentration. This compound is known by several synonyms including cyclohexanol, 3-methyl-, hexahydro-m-cresol, and 3-methyl-1-cyclohexanol. It is listed under the Registry of Critical Substances with CAS number 591-23-1 and is commonly sourced or cited in chemical databases such as PubChem. Extraction or derivation relates to natural occurrences in certain plant oils, specifically cornmint oil, albeit at trace levels. Its typical applications include flavoring agents, where it contributes unique aroma facets.
Occurrence, Applicability & Potential Uses
3-methyl cyclohexanol naturally occurs in small quantities in cranberry fruit and as trace components in cornmint oil from India. In flavor and fragrance formulation, it serves mainly as a flavoring agent owing to its distinct solvent and fruity odor characteristics. Usage guidelines specify it is not recommended for fragrance use. Regulatory frameworks such as FEMA (US) address its presence and allowable concentrations in flavoring applications. The compound’s sensory profile and chemical stability make it relevant for nuanced flavor development rather than broad fragrance formulations.
Physico-Chemical Properties Summary
This compound exhibits physical properties that influence its handling and formulation. It boils between 162 and 164°C at standard atmospheric pressure, indicating moderate volatility. The flash point is approximately 62.8°C (145°F), signifying the lowest temperature at which it can vaporize to form an ignitable mixture in air. Vapor pressure at 25°C is relatively low at 0.475 mmHg, reflecting limited volatility under ambient conditions. It is moderately hydrophilic with limited water solubility estimated at 5990 mg/L at 25°C, while being soluble in alcohol solvents. The compound’s log P value, around 1.8, suggests a balance between lipophilicity and hydrophilicity, which informs formulation decisions in flavor systems. These properties affect its stability, sensory delivery, and compatibility with other formulation ingredients.
FAQ
What is 3-methyl cyclohexanol?
3-methyl cyclohexanol is a chemical compound classified as a substituted cyclohexanol with a methyl group at the third carbon of the cyclohexane ring. It is a clear liquid with a molecular formula C7H14O and is known for its solvent-like, musty, and fruity odors. It is recognized by various synonyms including cyclohexanol, 3-methyl-, and has the CAS number 591-23-1.
Where does 3-methyl cyclohexanol occur naturally and how is it used?
This compound naturally appears at trace levels in certain plant sources such as cranberry fruit and cornmint oil from India. Its main industrial use is as a flavoring agent due to its characteristic sensory profile, although it is not recommended for fragrance applications. Its inclusion in flavor formulations is regulated and guided by standards such as FEMA (United States), ensuring controlled use within safe exposure limits.
What safety regulations and sourcing information apply to 3-methyl cyclohexanol?
3-methyl cyclohexanol holds a CAS number 591-23-1 and is registered in the ECHA (EU) database with EC number 209-709-1, reflecting compliance with REACH regulations in Europe. Safety data sheets report no significant hazard classifications under OSHA HCS standards. Its use is primarily in flavoring agents and safety data recommend avoiding fragrance applications. Regulatory agencies monitor its exposure and toxicity, with intramuscular LD50 in mice around 1000 mg/kg, but detailed dermal or inhalation toxicity data are limited.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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| 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): | HMDB31538 |
| FooDB: | FDB008146 |
| Export Tariff Code: | 2906.12.0000 |
| Typical G.C. | |
| VCF-Online: | VCF Volatile Compounds in Food |
| ChemSpider: | View |
| Wikipedia: | View |
General Material Information
| Preferred name | 3-methyl cyclohexanol |
| Trivial Name | 3-Methylcyclohexanol |
| Short Description | cyclohexanol, 3-methyl- |
| Formula | C7 H14 O |
| CAS Number | 591-23-1 |
| ECHA Number | 209-709-1 |
| FDA UNII | Search |
| Nikkaji Number | J46.538K |
| Beilstein Number | 2036372 |
| MDL | MFCD00001446 |
| xLogP3-AA | 1.80 (est) |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
| BOC Sciences | EMD Millipore |
| Penta International | Santa Cruz Biotechnology |
| Synerzine | TCI AMERICA |
| Penta International Corporation |
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 114.1877822876 |
| Boiling Point | 162 to 164°C @ 760 mm Hg |
| Vapor Pressure | 0.475 mmHg @ 25 °C |
| Flash Point TCC Value | 63 °C TCC |
| logP (o/w) | 1.818 est |
| Solubility | |
| alcohol | Yes |
| water, 5990 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Solvent | |
| dry, solvent, musty, rummy, fusel, fruity | |
| General comment | At 100.00 %. dry solvent musty rummy fusel fruity |
Occurrences
| (data available) |
Safety Information
Safety information
| Preferred SDS: View | |
| 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: | |
| intramuscular-mouse LD50 1000 mg/kg Journal of Scientific and Industrial Research, Section C: Biological Sciences. Vol. 21, Pg. 342, 1962. | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| flavoring agents | |||
| Recommendation for 3-methyl cyclohexanol usage levels up to: | |||
| not for fragrance use. | |||
Safety references
| EPI System: View |
| NIOSH International Chemical Safety Cards:search |
| AIDS Citations:Search |
| Cancer Citations:Search |
| Toxicology Citations:Search |
| EPA Substance Registry Services (TSCA):591-23-1 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :11566 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:1 |
| 3-methylcyclohexan-1-ol |
| Chemidplus:0000591231 |
| RTECS:591-23-1 |