CAS No.542-50-7,14-Heptacosanone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	542-50-7
Name:	14-Heptacosanone
Article Data:	18

Formula:	C₂₇H₅₄O
Molecular Weight:	394.725
Synonyms:	Ditridecylketone;Myriston;Myristone;NSC 15184;Tridecyl ketone;
EINECS:	208-815-5
Density:	0.837 g/cm³
Melting Point:	76-78 °C
Boiling Point:	453.7 °C at 760 mmHg
Flash Point:	56.1 °C
Hazard Symbols:	Xi,N
Risk Codes:	R36/37/38; R51/53
PSA:	17.07000
LogP:	9.95770

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Specification

The 14-Heptacosanone, with the CAS registry number 542-50-7, is also known as Ditridecyl ketone. It belongs to the product category of Aromatic Ketones (substituted). Its EINECS registry number is 208-815-5. This chemical's molecular formula is C₂₇H₅₄O and molecular weight is 394.72. Its IUPAC name is called heptacosan-14-one.

Physical properties of 14-Heptacosanone: (1)ACD/LogP: 12.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12.6; (4)ACD/LogD (pH 7.4): 12.6; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 24; (11)Index of Refraction: 1.452; (12)Molar Refractivity: 127.16 cm³; (13)Molar Volume: 471.3 cm³; (14)Surface Tension: 30.9 dyne/cm; (15)Density: 0.837 g/cm³; (16)Flash Point: 56.1 °C; (17)Enthalpy of Vaporization: 71.31 kJ/mol; (18)Boiling Point: 453.7 °C at 760 mmHg; (19)Vapour Pressure: 2.03E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC
(2)InChI: InChI=1S/C27H54O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(28)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
(3)InChIKey: VCZMOZVQLARCOE-UHFFFAOYSA-N