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55066-49-4

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Basic Information
CAS No.: 55066-49-4
Name: 3-METHYL-5-PHENYL-1-PENTANAL
Article Data: 2
Molecular Structure:
Molecular Structure of 55066-49-4 (3-METHYL-5-PHENYL-1-PENTANAL)
Formula: C12H16O
Molecular Weight: 176.258
Synonyms: 3-Methyl-5-phenyl-1-pentanal;3-Methyl-5-phenylpentanal;Mefanal;Mefranal;Methylphenylpentanal;
EINECS: 433-900-0
Density: 0.947 g/cm3
Boiling Point: 277.4 °C at 760 mmHg
Flash Point: 132.6 °C
PSA: 17.07000
LogP: 2.84430
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Specification

The Benzenepentanal, b-methyl-, with CAS registry number 55066-49-4, has the systematic name of 3-methyl-5-phenylpentanal. Besides this, it is also called beta.-methyl-Benzenepentanal. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance]. And the chemical formula of this chemical is C12H16O.

Physical properties of Benzenepentanal, b-methyl-: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.27; (4)ACD/LogD (pH 7.4): 3.27; (5)ACD/BCF (pH 5.5): 180.84; (6)ACD/BCF (pH 7.4): 180.84; (7)ACD/KOC (pH 5.5): 1436.73; (8)ACD/KOC (pH 7.4): 1436.73; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.497; (14)Molar Refractivity: 54.47 cm3; (15)Molar Volume: 185.9 cm3; (16)Polarizability: 21.59×10-24cm3; (17)Surface Tension: 34 dyne/cm; (18)Density: 0.947 g/cm3; (19)Flash Point: 132.6 °C; (20)Enthalpy of Vaporization: 51.59 kJ/mol; (21)Boiling Point: 277.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00455 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=CCC(CCc1ccccc1)C
(2)InChI: InChI=1/C12H16O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
(3)InChIKey: DFJMIMVMOIFPQG-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C12H16O/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
(5)Std. InChIKey: DFJMIMVMOIFPQG-UHFFFAOYSA-N