-
Name
2-Cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)ethanone
- EINECS
- CAS No. 41715-81-5
- Article Data4
- CAS DataBase
- Density 1.017 g/cm3
- Solubility
- Melting Point
- Formula C16H22O2
- Boiling Point 387.574 °C at 760 mmHg
- Molecular Weight 246.349
- Flash Point 166.635 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms Ethanone, 2-cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)-;
- PSA 26.30000
- LogP 4.07500
2-Cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)ethanone Specification
The systematic name of 2-Cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)ethanone is 2-cyclopentyl-1-(4-methoxy-2,3-dimethyl-phenyl)ethanone. With the CAS registry number 41715-81-5, it is also named as Ethanone, 2-cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)-. In addition, its molecular formula is C16H22O2 and its molecular weight is 246.34.
The other characteristics of 2-Cyclopentyl-1-(4-methoxy-2,3-dimethylphenyl)ethanone can be summarized as: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.487; (4)ACD/LogD (pH 7.4): 3.487; (5)ACD/BCF (pH 5.5): 262.928; (6)ACD/BCF (pH 7.4): 262.928; (7)ACD/KOC (pH 5.5): 1878.126; (8)ACD/KOC (pH 7.4): 1878.126; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds:; (12)4 Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 73.68 cm3; (15)Molar Volume: 242.255 cm3; (16)Polarizability: 29.209×10-24cm3; (17)Surface Tension: 36.885 dyne/cm; (18)Density: 1.017 g/cm3; (19)Flash Point: 166.635 °C; (20)Enthalpy of Vaporization: 63.666 kJ/mol; (21)Boiling Point: 387.574 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1c(c(ccc1C(=O)CC2CCCC2)OC)C
(2)InChI: InChI=1/C16H22O2/c1-11-12(2)16(18-3)9-8-14(11)15(17)10-13-6-4-5-7-13/h8-9,13H,4-7,10H2,1-3H3
(3)InChIKey: MZZHYECANRLDFJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C16H22O2/c1-11-12(2)16(18-3)9-8-14(11)15(17)10-13-6-4-5-7-13/h8-9,13H,4-7,10H2,1-3H3
(5)Std. InChIKey: MZZHYECANRLDFJ-UHFFFAOYSA-N
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