499-44-5
Product Name:
Hinokitiol
Formula:
C10H12O2
Synonyms:
2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one;beta-Thujaplicin;Hinokitiol
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
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Boiling Point | 140.00 °C. @ 10.00 mm Hg |
Melting Point | 52 - 52.5 °C |
Solubility | 1.2 mg/mL at 25 °C |
Kovats Retention Index | 1559 |
SAFETY INFORMATION
Signal word | Danger |
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Pictogram(s) |
Skull and Crossbones Acute Toxicity GHS06 Environment GHS09 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H410:Hazardous to the aquatic environment, long-term hazard |
Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. P262:Do not get in eyes, on skin, or on clothing. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P271:Use only outdoors or in a well-ventilated area. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P284:Wear respiratory protection. P391:Collect spillage. Hazardous to the aquatic environment P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. P337+P313:IF eye irritation persists: Get medical advice/attention. P405:Store locked up. P403+P233:Store in a well-ventilated place. Keep container tightly closed. |
COMPUTED DESCRIPTORS
Molecular Weight | 164.20 g/mol |
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XLogP3 | 2.1 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 1 |
Exact Mass | 164.083729621 g/mol |
Monoisotopic Mass | 164.083729621 g/mol |
Topological Polar Surface Area | 37.3 Ų |
Heavy Atom Count | 12 |
Formal Charge | 0 |
Complexity | 280 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Beta-thujaplicin is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antifungal agent, an antibacterial agent, an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an enol, a cyclic ketone and a monoterpenoid. It derives from a hydride of a cyclohepta-1,3,5-triene.