122-48-5
Product Name:
Vanillylacetone
Formula:
C11H14O3
Synonyms:
4-(4-Hydroxy-3-methoxyphenyl)-2-butanone;Vanillyl acetone;Vanillylacetone;Zingerone
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid with a spicy pungent odor like ginger; [Merck Index] Commercial substance: Yellowish liquid; [HSDB] Solid; [MSDSonline] |
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Color/Form | Crystals from acetone, petroleum ether, ether plus petroleum ether |
Odor | STRONG, PUNGENT ODOR REMINISCENT OF GINGER |
Taste | SHARP TASTE SIMILAR TO GINGER |
Boiling Point | 187-188 °C @ 14 mm Hg |
Melting Point | 40.5 °C |
Flash Point | APPROX 102 °C |
Solubility | Sparingly sol in water, petroleum ether; sol in ether, dil alkalies |
Density | 1.138-1.139 @ 25 °C |
Refractive Index | INDEX OF REFRACTION: 1.5440-1.5450 @ 20 °C/D |
Kovats Retention Index | 1648 1596 1607 1625 1625 1625 |
Other Experimental Properties | YELLOWISH LIQUID /COMMERCIAL PRODUCT/ |
Chemical Classes | Other Uses -> Food Additives |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H303:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
Molecular Weight | 194.23 g/mol |
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XLogP3 | 0.8 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 4 |
Exact Mass | 194.094294304 g/mol |
Monoisotopic Mass | 194.094294304 g/mol |
Topological Polar Surface Area | 46.5 Ų |
Heavy Atom Count | 14 |
Formal Charge | 0 |
Complexity | 191 |
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
Zingerone is a methyl ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger. It has a role as an antioxidant, an anti-inflammatory agent, a radiation protective agent, an antiemetic, a flavouring agent, a fragrance and a plant metabolite. It is a member of phenols, a monomethoxybenzene and a methyl ketone.