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1-Docosanol, 1-benzoate

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Name

1-Docosanol, 1-benzoate

EINECS
CAS No. 103403-38-9 Density 0.908 g/cm3
Solubility Melting Point
Formula C29H50O2 Boiling Point 518.3 °C at 760 mmHg
Molecular Weight 430.71 Flash Point 219.3 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 103403-38-9 (1-Docosanol, 1-benzoate) Hazard Symbols
Synonyms

Docosyl benzoate;Behenyl benzoate;

 

1-Docosanol, 1-benzoate Specification

The 1-Docosanol, 1-benzoate, with the CAS registry number 103403-38-9, is also known as Behenyl benzoate. This chemical's molecular formula is C29H50O2 and molecular weight is 430.71. What's more, its IUPAC name is Docosyl benzoate. Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties of 1-Docosanol, 1-benzoate are: (1)ACD/LogP: 13.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 13.35; (4)ACD/LogD (pH 7.4): 13.35; (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: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 135.31 cm3; (15)Molar Volume: 473.9 cm3; (16)Polarizability: 53.64×10-24 cm3; (17)Surface Tension: 34.3 dyne/cm; (18)Density: 0.908 g/cm3; (19)Flash Point: 219.3 °C; (20)Enthalpy of Vaporization: 79.08 kJ/mol; (21)Boiling Point: 518.3 °C at 760 mmHg; (22)Vapour Pressure: 7.6E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
(2)InChI: InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3
(3)InChIKey: IACXYDVFQDGXJF-UHFFFAOYSA-N

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