Basic information
- Name:
2-Propen-1-one,1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-,(2E)-
- CAS No.:
82-08-6
- Molecular Structure:
![Molecular Structure of 82-08-6 (2-Propen-1-one,1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-,(2E)-)](http://www.lookchem.com/300w/2010/0624/82-08-6.jpg)
- Formula:
- C30H28 O8
- Molecular Weight:
- 516.58
- Synonyms:
- 2-Propen-1-one,1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl]-3-phenyl-,(E)-; Acetophenone,3'-[(8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl]-2',4',6'-trihydroxy-5'-methyl-(7CI,8CI); Rottlerin (6CI); Mallotoxin; NSC 56346; NSC 94525
- Density:
- 1.363g/cm3
- Boiling Point:
- 800.4°Cat760mmHg
- Flash Point:
- 266°C
- Safety Description:
- Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes. Details
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Chemistry
IUPAC: (E)-1-[6-[(3-Acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one
Kamalin with CAS NO.of 82-08-6 is also called for 5-18-05-00695 (Beilstein Handbook Reference) ; BRN 0070757 ; EINECS 201-395-4 ; Kamalin ; Mallotoxin ; NSC 56346 ; NSC 94525 ; Rottlerin ; Acetophenone, 3'-((8-cinnamoyl-5,7-dihydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)methyl)-2',4',6'-trihydroxy-5'-methyl- and so on.
CAS: 82-08-6
Molecular Formula: C30H28O8
Molecular Weight: 516.54
EINECS: 201-395-4
ACD/LogP: 8.66
ACD/LogD (pH 5.5): 8.63
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 5.5): 1000000
ACD/BCF (pH 7.4): 234946.16
ACD/KOC (pH 5.5): 1137740.38
ACD/KOC (pH 7.4): 128047.15
H bond acceptors: 8
H bond donors: 5
Freely Rotating Bonds: 11
Heavy Atom Count: 38
Formal Charge: 0
Complexity: 921
Isotope Atom Count: 0
Defined Atom StereoCenter Count: 0
Undefined Atom StereoCenter Count: 0
Defined Bond StereoCenter Count: 1
Undefined Bond StereoCenter Count: 0
Covalently-Bonded Unit Count: 1
Index of Refraction: 1.681
Molar Refractivity: 143.38 cm3
Molar Volume: 378.7 cm3
Surface Tension: 67.3 dyne/cm
Density: 1.363 g/cm3
Flash Point: 266°C
Enthalpy of Vaporization: 120.44 kJ/mol
Boiling Point: 800.4°C at 760 mmHg
Vapour Pressure: 1.23E-26 mmHg at 25°C
The appearance of Kamalin (CAS NO.82-08-6) is orange to brown powder.
The molecular structure of Kamalin with CAS NO.of 82-08-6:
Uses
Kamalin (CAS NO.82-08-6) is used as enzyme inhibitor.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LDLo | oral | 750mg/kg (750mg/kg) | Indian Journal of Physiology and Pharmacology. Vol. 3, Pg. 168, 1959. |
Safety Profile
Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits acrid smoke and fumes.
Hazard Codes: Xn 
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36/37
S36/37:Wear suitable protective clothing and gloves.
WGK Germany: 3
RTECS: AM6913800
Specification
1. Fire Fighting Measures
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH(approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
2.Handling and Storage
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Store in a tightly closed container. Deep freeze (below -20°C).