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patchouli hexanol
Patchouli hexanol is a medium-strength woody-scented compound used principally as a fragrance agent in perfumery formulations.
General Material Description
Patchouli hexanol, also known by its trivial name 4-tert-butylcyclohexanol, is a synthetic organic compound characterized by a molecular formula of C10H20O. It appears as a clear liquid with a distinctive medium-strength woody odor profile reminiscent of patchouli, camphor, and balsamic notes. This compound is used extensively in the fragrance industry to impart or enhance woody and herbal nuances. It is known under several synonyms including patchone and p-tert-BCH. Patchouli hexanol’s chemical identity is recorded under CAS number 98-52-2. It is typically synthesized for use as a perfuming and masking agent rather than being sourced directly from natural extracts. For further chemical data, see its PubChem entry. The compound's reliable usability depends on proper storage, retaining stability for at least 36 months when kept in cool, dry, and light-protected conditions.
Occurrence, Applicability & Potential Uses
Although patchouli hexanol is not naturally occurring in significant amounts, it is structurally related to cyclohexanol derivatives that can be found in certain biological systems. Its major applications pertain to the fragrance sector where it functions as a masking and perfuming agent. The distinctive woody and camphoraceous odor makes it suitable as a replacement or enhancer in compositions designed to simulate amber, patchouli, sandalwood, and other resinous or woody notes. Compliant with the IFRA (Global) Code of Practice, patchouli hexanol is recommended for use levels up to 10% in fragrance concentrates. Its applicability extends to flavor formulations where woody and herbal scent profiles are desired, although it is not authorized for flavor enhancement internally. Beyond perfumery, it finds occasional use in timber-related fragrance notes and complex scent blends emulating forest or herbal environments.
Physico-Chemical Properties Summary
Patchouli hexanol exhibits moderate volatility with a vapor pressure of 0.035 mmHg at 25°C, indicating a balanced evaporation rate suitable for sustained fragrance release. Its melting point ranges from 65 to 70°C at atmospheric pressure, and it boils between 110 and 115°C under reduced pressure (15 mmHg), highlighting its thermal stability under specific formulation conditions. With an estimated log P value of 3.1, it shows significant lipophilicity, promoting solubility in alcohols and partial solubility in water. This property facilitates its blending with various fragrance solvents and emulsions. The compound's flash point is approximately 221°F (105°C), requiring standard storage precautions to prevent fire hazards. Proper storage in sealed, cool, and dry environments extends shelf life beyond 36 months, preserving its sensory and chemical qualities.
FAQ
What is patchouli hexanol and what are its main characteristics?
Patchouli hexanol, chemically known as 4-tert-butylcyclohexanol, is a synthetic fragrance compound noted for its medium-strength woody and camphoraceous odor. It is used primarily in perfumery as a masking and perfuming agent to impart or enhance woody and balsamic notes. The compound typically appears as a clear liquid, with a molecular weight of approximately 156.27 g/mol and a chemical formula of C10H20O. It has multiple synonyms, including patchone and p-tert-BCH.
How is patchouli hexanol typically used and where is it sourced from?
Patchouli hexanol is mainly employed in fragrance formulations to replicate or brighten woody scent profiles such as amber, sandalwood, and patchouli. It is a synthetic compound rather than being extracted from natural plant sources, produced to meet specific olfactory requirements in perfumery and cosmetic applications. Its solubility in alcohol and partial solubility in water enhance its versatility for blending. The compound is also used as a masking agent to balance or modify scent compositions. Although it has flavor applications related to woody notes, it is not authorized for flavor use internally.
What safety and regulatory considerations apply to patchouli hexanol?
Patchouli hexanol is classified as an irritant, with hazard statements indicating it can cause irritation to skin and eyes. According to safety data, it has an oral toxicity LD50 of 4200 mg/kg in rats, marking moderate toxicity if ingested. The IFRA (International Fragrance Association) Code of Practice (Global) permits its use up to 10% concentration levels in fragrance concentrates. Proper handling includes avoiding skin and eye contact, wearing suitable protective clothing, and storing in tightly sealed containers away from heat and light. Safety datasheets and regulatory listings such as EPA and FDA identifiers provide further details on handling and compliance.
US / EU / FDA / JECFA / FEMA / Scholar / Patents
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| EU Patents | Start search |
| PubMeb | Start search |
| NCBI | Start search |
Literature & References
| 4-tert-butylcyclohexan-1-ol | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 98-52-2 |
| Pubchem (cid): | 7391 |
| Pubchem (sid): | 134971302 |
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 |
| CHEMBL: | View |
| HMDB (The Human Metabolome Database): | Search |
| Export Tariff Code: | 2906.19.5000 |
| ChemSpider: | View |
General Material Information
| Preferred name | patchouli hexanol |
| Trivial Name | 4-tert-Butylcyclohexanol |
| Short Description | patchone (IFF) |
| Formula | C10 H20 O |
| CAS Number | 98-52-2 |
| FDA UNII | K0H1405S9C |
| Nikkaji Number | J23.542C |
| Beilstein Number | 1902277 |
| MDL | MFCD00001473 |
| Bio Activity Summary | External link |
| NMR Predictor | External link |
| Synonyms |
|
Suppliers
PhysChem Properties
| Material listed in food chemical codex | No |
| Molecular weight | 156.26860046387 |
| Melting Point | 65 to 70°C @ 760 mm Hg |
| Boiling Point | 110 to 115°C @ 15 mm Hg |
| Vapor Pressure | 0.035 mmHg @ 25 °C |
| Flash Point TCC Value | 105 °C TCC |
| logP (o/w) | 3.092 est |
| Shelf life | 36 months (or longer if stored properly.) |
| Storage notes | Store in cool, dry place in tightly sealed containers, protected from heat and light. |
| Solubility | |
| alcohol | Yes |
| water, 528.9 mg/L @ 25 °C (est) | Yes |
| water | No |
Organoleptic Properties
| Odor Type: Woody | |
| woody, musty, patchouli, camphoreous, minty, leathery | |
| Odor strength | medium |
| Luebke, William tgsc, (1993) | At 100.00 %. woody musty patchouli camphor mint leather |
| General comment | WOODY,PINE,BALSAMIC,CAMPHORACEUOS |
Potential Uses
Safety Information
Safety information
| Preferred SDS: View | |
| 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) | |
| Acute toxicity, Oral (Category 4), H302 | |
| GHS Label elements, including precautionary statements | |
| Pictogram |  |
| Signal word | Warning |
| Hazard statement(s) | |
| H302 - Harmful if swallowed | |
| Precautionary statement(s) | |
| P264 - Wash skin thouroughly after handling. P270 - Do not eat, drink or smoke when using this product. P301 + P312 - IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P330 - Rinse mouth. P501 - Dispose of contents/ container to an approved waste disposal plant. | |
| Oral/Parenteral Toxicity: | |
| oral-rat LD50 4200 mg/kg Food and Cosmetics Toxicology. Vol. 12, Pg. 833, 1974. intraperitoneal-mouse LD50 50 mg/kg National Technical Information Service. Vol. AD277-689 | |
| Dermal Toxicity: | |
| skin-rabbit LD50 > 5000 mg/kg Food and Cosmetics Toxicology. Vol. 12, Pg. 833, 1974. | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in use information
| Category: | |||
| fragrance agents | |||
| IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice | |||
| Recommendation for patchouli hexanol usage levels up to: | |||
| 10.0000 % in the fragrance concentrate. | |||
| Recommendation for patchouli hexanol flavor usage levels up to: | |||
| not for flavor use. | |||
Safety references
| EPI System: View |
| EPA Substance Registry Services (TSCA):98-52-2 |
| EPA ACToR:Toxicology Data |
| EPA Substance Registry Services (SRS):Registry |
| Laboratory Chemical Safety Summary :7391 |
| National Institute of Allergy and Infectious Diseases:Data |
| WGK Germany:1 |
| 4-tert-butylcyclohexan-1-ol |
| Chemidplus:0000098522 |
| RTECS:GV8750000 for cas# 98-52-2 |