CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Liquid |
|---|---|
| Boiling Point | 72.00 to 73.00 °C. @ 18.00 mm Hg |
| Melting Point | -67 °C |
| Solubility | 3351 /mg/L @ 20 °C (exp) |
| Density | 0.846-0.854 |
| Vapor Pressure | 0.75 [mmHg] |
| Refractive Index | 1.435-1.445 |
| Kovats Retention Index | 958 960 960 972 972 960 963 969 961 969 961 942 961 951 962 942 962 962 963 965.5 962 942 942 962.3 942.4 973 962 965 961 962 966 970 975 966 966 963.9 968 972 966 967 964 968 963 966 961 961 964 957 957 961 963 959 964 962 960 986 986 961 963 965 968 985 965 962 965 968 960 967 972 963 967 962 965 962 973 965 966.28 977 965 960 981 968 967 967 964 964 964 961 962 965 970 966 968 966 961 961 963 963 965 960 963 966 966 968 972 987 975 961 963 969.3 961 975 962 |
| Chemical Classes | Other Classes -> Aliphatic Ketones, Other |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Flame Flammables GHS02 |
| GHS Hazard Statements |
H226:Flammable liquids |
| Precautionary Statement Codes |
P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking. P233:Keep container tightly closed. P240:Ground/bond container and receiving equipment. P241:Use explosion-proof electrical/ventilating/lighting/…/equipment. P242:Use only non-sparking tools. P243:Take precautionary measures against static discharge. |
COMPUTED DESCRIPTORS
| Molecular Weight | 126.20 g/mol |
|---|---|
| XLogP3 | 1.9 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 126.104465066 g/mol |
| Monoisotopic Mass | 126.104465066 g/mol |
| Topological Polar Surface Area | 17.1 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 119 |
| 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
Sulcatone is a heptenone that is hept-5-en-2-one substituted by a methyl group at position 6. It is a volatile oil component of citronella oil, lemon-grass oil and palmarosa oil. It has a role as an alarm pheromone, a volatile oil component and a plant metabolite. It is a methyl ketone and a heptenone.