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26038-83-5

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Basic Information
CAS No.: 26038-83-5
Name: 4-HEPTADECYLUMBELLIFERONE
Molecular Structure:
Molecular Structure of 26038-83-5 (4-HEPTADECYLUMBELLIFERONE)
Formula: C26H40O3
Molecular Weight: 400.602
Synonyms: Benzenesulfonicacid, m-aminophenyl ester (8CI);Phenol, 3-amino-, benzenesulfonate (ester)(9CI);Phenol, m-amino-, benzenesulfonate (7CI);3-Aminophenylbenzenesulfonate;m-(Phenylsulfonyloxy)aniline;m-Aminophenyl benzenesulfonate;
Density: 1.004 g/cm3
Melting Point: 95 °C(lit.)
Boiling Point: 544.7 °C at 760 mmHg
Flash Point: 208.2 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 50.44000
LogP: 7.91250
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Specification

The Phenol, 3-amino-,1-benzenesulfonate, with the CAS registry number 26038-83-5, is also known as 4-Heptadecylumbelliferone. This chemical's molecular formula is C26H40O3 and molecular weight is 400.59. What's more, its IUPAC name is 4-Heptadecyl-7-hydroxychromen-2-one and its systematic name is 4-Heptadecyl-7-hydroxy-2H-chromen-2-one.

Physical properties about Phenol, 3-amino-,1-benzenesulfonate are: (1)ACD/LogP: 10.87; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.87; (4)ACD/LogD (pH 7.4): 10.77; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 17; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 120.46 cm3; (15)Molar Volume: 398.6 cm3; (16)Polarizability: 47.75×10-24cm3; (17)Surface Tension: 39.3 dyne/cm; (18)Density: 1.004 g/cm3; (19)Flash Point: 208.2 °C; (20)Enthalpy of Vaporization: 85.42 kJ/mol; (21)Boiling Point: 544.7 °C at 760 mmHg; (22)Vapour Pressure: 1.77E-12 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing. And in case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C/2Oc1cc(O)ccc1\C(=C\2)CCCCCCCCCCCCCCCCC
(2) InChI: InChI=1/C26H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26(28)29-25-21-23(27)18-19-24(22)25/h18-21,27H,2-17H2,1H3
(3) InChIKey: WYDKAGRKLLDCSY-UHFFFAOYAI