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5-Heptylphen-1,3-diol is a binary phenolic organic compound with a clearly alkyl chain modification. The core structure of this compound consists of a benzene ring, and the two hydroxyl groups (-OH) are respectively connected to the ring in an ortho (1,3) position, giving the molecule typical phenolic chemical properties such as weak acidity and reducibility. At the same time, the fifth carbon atom of the benzene ring is bonded to a straight-chain heptyl group (-C7H15), which introduces a hydrophobic long chain that significantly alters the physical properties of the molecule, enhancing its lipophilicity and possibly affecting its interaction with biological membranes or hydrophobic interfaces. Such structural features make it suitable as a special framework or intermediate in organic synthesis and may exhibit potential application value in materials science (such as liquid crystal precursors) and biochemistry (such as antioxidant research). Its specific substitution pattern also leads to unique behaviors in molecular packing and intermolecular hydrogen bonding formation.
Relevant chemical properties of 5-Heptylbenzene-1,3-diol are as follows
| C.F | C13H20O2 |
| E.M | 208.15 |
| M.W | 208.30 |
| E.A | C, 74.96; H, 9.68; O, 15.36 |
| m/z | 208.15 (100.0%), 209.15 (14.1%) |
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Basic Information
Chinese Name: 5-Heptylbenzene-1,3-diol (or 5-Heptylresorcinol)
English Name: 5-Heptylbenzene-1,3-diol (or 5-Heptylresorcinol)
CAS Number: 500-67-4
Molecular Formula: C₁₃H₂₀O₂
Molecular Weight: 208.297
EINECS Number: 207-909-3
Appearance: White Solid
Purity: Usually 99% (pharmaceutical grade)
Packaging Specifications: 1kg/bag, 5kg/bucket, 25kg/bucket, 200kg/bucket, etc.
Physical and Chemical Properties
Density: 1.033 g/cm³
Boiling Point: 342.3°C (760 mmHg)
Refractive Index: 1.534
Solubility: Good solubility in organic solvents, but specific solubility data varies depending on the solvent.
Stability: Can maintain good stability when stored in a cool, dry, dark, and low-temperature environment.
Chemical Structure and Properties
Structural Characteristics: The molecule contains a benzene ring, with two hydroxyl groups (-OH) connected to positions 1 and 3 on the benzene ring, and one heptyl group (-C₇H₁₅) connected to position 5.
Chemical Properties:
Contains two hydroxyl groups, having certain reducing and acidic properties.
Can undergo oxidation-reduction reactions with oxidants and neutralize with bases.
Can participate in organic reactions such as esterification and etherification, generating various derivatives.
Synthesis Method
The synthesis method of 5-Heptylbenzene-1,3-diol may involve multiple organic reactions, including alkylation and oxidation steps. The specific synthesis route may vary depending on the raw materials and process conditions. One possible synthesis route is as follows:
Using 3,5-dimethoxy-1-n-heptylbenzene as the raw material, triboron trifluoride was added to the dry dichloromethane solution for the reaction.
The reaction mixture was reacted in an argon atmosphere at -78℃, and the temperature was gradually raised to 0℃, and the reaction was stirred until completion.
Methanol was added to destroy the unreacted triboron trifluoride, and the mixture was restored to room temperature and stirred.
The volatile substances were removed, and the residue was diluted with ethyl acetate, and then washed successively with saturated NaHCO₃ solution, water and brine.
The organic layer was separated and dried over anhydrous Na₂SO₄, filtered to remove the drying agent, and the filtrate was concentrated under vacuum under reduced pressure.
Silica gel column chromatography was used for separation and purification to obtain the target product 5-heptylbenzene-1,3-diol.
Applications and Uses
Industrial raw materials
Used for synthesizing various types of organic molecules, such as polymers, coatings, resins, etc.
As an intermediate in organic synthesis and pharmaceutical chemistry, it participates in various organic reactions.
Research field
As a model compound, it is used to study the influence of substituents on the physical and chemical properties of the benzene ring.
As a bioactive molecule, it is used for screening drugs or studying biological metabolic pathways.
Other fields
With the deepening of research, its potential application fields may further expand, such as materials science, environmental science, etc.
Market and Suppliers
Market price: Due to factors such as purity, packaging specifications, and suppliers, it varies, generally ranging from several tens of yuan to several hundred yuan per kilogram.
Main suppliers:
Wuhan Xinyewei Chemical Co., Ltd., Tianmen Hengchang Chemical Co., Ltd., etc.
Suppliers usually provide products of different purities and packaging specifications to meet the needs of different customers.
Safety and Storage
Safety
Regarding the safety of 5-heptylbenzene-1,3-diol, there are currently insufficient detailed research data.
However, generally speaking, organic compounds may have certain toxicity and irritation, so safety protection measures such as wearing protective gloves and glasses should be noted during use and storage.
Storage conditions
To maintain the stability and purity of 5-heptylbenzene-1,3-diol, it should be stored in a cool, dry, dark, and low-temperature environment.
At the same time, it is necessary to avoid contact with strong chemically reactive substances such as oxidants and reductants to prevent adverse reactions.
The analytical methods for 5-heptylbenzene-1,3-diol (5-庚基苯-1,3-diol) mainly include purity testing, structural identification, and physical property determination, etc. The specific analytical methods are as follows：
Purity Testing
High Performance Liquid Chromatography (HPLC)
Principle: Separation and detection are carried out by utilizing the difference in partition coefficients of different substances between the stationary phase and the mobile phase.
Steps: Dissolve the sample in an appropriate solvent and inject it into the high performance liquid chromatograph. Select an appropriate chromatographic column and mobile phase, set the appropriate flow rate and detection wavelength, and perform separation and detection. Calculate the purity of the sample based on the area or height of the chromatographic peaks.
Advantages: High separation efficiency, fast analysis speed, high sensitivity.
Gas Chromatography (GC)
Principle: Separation and detection are carried out by utilizing the differences in volatility and adsorption properties of different substances in the gas phase.
Steps: Perform appropriate derivatization treatment on the sample (if necessary), then inject it into the gas chromatograph. Select an appropriate chromatographic column and carrier gas, set the appropriate column temperature and detector temperature, and perform separation and detection. Calculate the purity of the sample based on the area or height of the chromatographic peaks.
Advantages: High separation efficiency, fast analysis speed, suitable for the detection of volatile substances.
Structural Identification
Nuclear Magnetic Resonance Hydrogen Spectroscopy (¹H NMR)
Principle: Structural identification is carried out by utilizing the different chemical shifts of hydrogen atoms in the nuclear magnetic resonance instrument under different chemical environments.
Steps: Dissolve the sample in an appropriate deuterated solvent and inject it into the nuclear magnetic resonance instrument. Set appropriate scanning parameters and perform scanning and record the spectrum. Infer the structure of the sample based on the chemical shift, integral area, and coupling constant of each peak in the spectrum.
Advantages: Can provide abundant structural information, and is one of the important methods for determining the structure of organic compounds.
Mass Spectrometry (MS)
Principle: Separation and detection are carried out by utilizing the differences in movement trajectories of different substances in an electric field or magnetic field, and determining the molecular weight and structural information based on the mass-to-charge ratio (m/z).
Steps: Perform appropriate ionization treatment on the sample (such as electron bombardment, chemical ionization, etc.), then inject it into the mass spectrometer. Set appropriate scanning parameters and perform scanning and record the spectrum. Infer the molecular weight and structural information of the sample based on the mass-to-charge ratio and relative abundance of each peak in the spectrum.
Advantages: Can provide accurate molecular weight information, and is one of the important methods for determining the structure of organic compounds.
Physical Property Measurement
Melting Point Measurement
Principle: Measurement is carried out by utilizing the characteristic that the temperature remains unchanged during the melting process of the substance.
Steps: Grind the sample into fine powder, load it into a capillary tube. Insert the capillary tube into the melting point measurement instrument, set an appropriate heating rate, and heat to observe the melting process of the sample. Record the temperature at which the sample begins to melt and completely melts as the melting point.
Advantages: Simple operation and accurate results.
Boiling Point Measurement
Principle: Measurement is carried out by utilizing the characteristic that the temperature remains unchanged during the boiling process of the substance.
Steps: Load the sample into a distillation flask, connect the distillation device. Set an appropriate heating rate, heat, and observe the boiling process of the sample. Record the temperature at which the sample begins to boil and becomes stable as the boiling point.
Advantages: Can accurately determine the boiling point of the sample, but the operation is relatively complex.
The safety and stability analysis of 5-heptylbenzene-1,3-diol (5-heptylbenzene-1,3-diol) is as follows:
Safety
Lack of toxicity data: At present, there is a lack of detailed toxicity research data, making it impossible to directly assess its acute toxicity, chronic toxicity, or specific toxicity (such as carcinogenicity, mutagenicity).
Potential hazard speculation:
As a phenolic compound with two hydroxyl groups, it may have weak acidity and be irritating to the skin, eyes, or mucous membranes.
Long-term exposure or high-dose exposure may trigger allergic reactions or other health risks, but the specific effects need further research.
Safety operation suggestions:
Personal protection: During operation, protective gloves, goggles, and laboratory coats should be worn to avoid direct skin contact or inhalation of vapors.
Ventilation requirements: Use in a well-ventilated laboratory or industrial environment to reduce the accumulation of aerosols or vapors.
Emergency handling: If it comes into contact with the skin or eyes, immediately rinse with plenty of water and seek medical assistance; in case of leakage, use adsorption materials to collect and properly dispose of it.
Stability
Physical stability:
When stored in a cool, dry, dark, and low-temperature environment, it can maintain its white solid form and is not prone to decomposition or deterioration.
Avoid contact with strong oxidants, reductants, or active metals to prevent dangerous reactions.
Chemical stability:
Under normal storage conditions (such as at room temperature and in a dark environment), the chemical properties are stable and prone to neither self-oxidation nor polymerization reactions.
Under extreme conditions (such as high temperature and strong acids/alkalis), it may decompose, generating harmful gases or by-products. Therefore, strict control of the storage environment is necessary.
Storage and transportation requirements:
Packaging: Use sealed containers (such as cardboard barrels or galvanized iron barrels) for packaging to prevent moisture absorption or contamination.
Identification: Clearly mark the chemical name, CAS number (500-67-4), hazard symbols (such as irritancy), and storage conditions.
Transportation: Transport as ordinary chemicals. Avoid mixing with food or feed to prevent leakage or cross-contamination.
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