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| CAS No.: | 4593-38-8 |
|---|---|
| Name: | 5-Methyl-1-indanone |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C10H10O |
| Molecular Weight: | 146.189 |
| Synonyms: | 1-Indanone,5-methyl- (6CI,7CI,8CI); |
| Density: | 1.113 g/cm3 |
| Melting Point: | 69-73 °C |
| Boiling Point: | 262.419 °C at 760 mmHg |
| Flash Point: | 108.388 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| Safety: | 36/37 |
| PSA: | 17.07000 |
| LogP: | 2.12390 |
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Specification
The 1H-Inden-1-one,2,3-dihydro-5-methyl- is an organic compound with the formula C10H10O. The IUPAC name of this chemical is 5-methyl-2,3-dihydroinden-1-one. With the CAS registry number 4593-38-8, it is also named as 5-Methyl-1-indanone. The product's categories are Indanone & Indene; Fused Ring Systems. It is white to light yellow crystal powder which is harmful if swallowed. If you want to contact this product, you must wear suitable protective clothing and gloves.
The other characteristics of 1H-Inden-1-one,2,3-dihydro-5-methyl- can be summarized as: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 52; (6)ACD/BCF (pH 7.4): 52; (7)ACD/KOC (pH 5.5): 588; (8)ACD/KOC (pH 7.4): 588; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 43.383 cm3; (15)Molar Volume: 131.297 cm3; (16)Polarizability: 17.198×10-24 cm3; (17)Surface Tension: 42.868 dyne/cm; (18)Density: 1.113 g/cm3; (19)Flash Point: 108.388 °C; (20)Enthalpy of Vaporization: 50.02 kJ/mol; (21)Boiling Point: 262.419 °C at 760 mmHg; (22)Vapour Pressure: 0.011 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C2c1ccc(cc1CC2)C
2. InChI:InChI=1/C10H10O/c1-7-2-4-9-8(6-7)3-5-10(9)11/h2,4,6H,3,5H2,1H3
3. InChIKey:KBHCTNGQJOEDDC-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C10H10O/c1-7-2-4-9-8(6-7)3-5-10(9)11/h2,4,6H,3,5H2,1H3
5. Std. InChIKey:KBHCTNGQJOEDDC-UHFFFAOYSA-N