CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Yellow liquid; [Sigma-Aldrich MSDS] |
|---|---|
| Boiling Point | 103.00 to 105.00 °C. @ 14.00 mm Hg |
| Melting Point | < 20 °C |
| Solubility | 2.6 mg/mL at 20 °C |
| Density | 1.096-1.116 |
| Refractive Index | 1.526-1.536 |
| Kovats Retention Index | 1166.1 1186 1175 |
| Chemical Classes | Other Classes -> Aromatic Ketones |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302: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. P264:Wash hands thoroughly after handling. 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. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 148.16 g/mol |
|---|---|
| XLogP3 | 1.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 148.052429494 g/mol |
| Monoisotopic Mass | 148.052429494 g/mol |
| Topological Polar Surface Area | 34.1 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 166 |
| 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
1-phenyl-1,2-propanedione is an alpha-diketone that consists of 1-phenylpropane bearing keto substituents at positions 1 and 2. It is found in coffee. It has a role as a plant metabolite. It is an alpha-diketone and an aromatic ketone. It derives from a hydride of a propylbenzene.