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Sucrose myristate

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Name

Sucrose myristate

EINECS 248-340-0
CAS No. 27216-47-3 Density 1.33 g/cm3
Solubility Melting Point
Formula C26H48O12 Boiling Point 735.3 °C at 760 mmHg
Molecular Weight 552.65212 Flash Point 235.2 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 27216-47-3 (Sucrose myristate) Hazard Symbols
Synonyms

Sucrose, monomyristate;[(2S,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] tetradecanoate;Monomyristic sucrose ester;alpha-D-Glucopyranoside, beta-D-fructofuranosyl, monotetradecanoate;

 

Sucrose myristate Specification

The Sucrose myristate, with the CAS registry number 27216-47-3, is also known as alpha-D-Glucopyranoside, beta-D-fructofuranosyl, monotetradecanoate. Its EINECS registry number is 248-340-0. This chemical's molecular formula is C26H48O12 and molecular weight is 552.6521. Its systematic name is called 2,5-anhydro-5-(hydroxymethyl)-6-O-tetradecanoyl-α-D-gluco-D-manno-undec-6-ulopyranose.

Physical properties of Sucrose myristate: (1)ACD/LogP: 7.00; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 122642.28; (6)ACD/BCF (pH 7.4): 122640.8; (7)ACD/KOC (pH 5.5): 152668.25; (8)ACD/KOC (pH 7.4): 152666.41; (9)#H bond acceptors: 12; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 26; (12)Index of Refraction: 1.567; (13)Molar Refractivity: 135.83 cm3; (14)Molar Volume: 415.2 cm3; (15)Surface Tension: 68.1 dyne/cm; (16)Density: 1.33 g/cm3; (17)Flash Point: 235.2 °C; (18)Enthalpy of Vaporization: 122.49 kJ/mol; (19)Boiling Point: 735.3 °C at 760 mmHg; (20)Vapour Pressure: 5.82E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@]1(O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@]2(O[C@H](CO)[C@@H](O)[C@@H]2O)CO)CCCCCCCCCCCCC
(2)InChI: InChI=1/C26H48O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(30)38-26(24(35)22(33)20(31)17(14-27)37-26)25(16-29)23(34)21(32)18(15-28)36-25/h17-18,20-24,27-29,31-35H,2-16H2,1H3/t17-,18-,20-,21-,22+,23+,24-,25+,26+/m1/s1
(3)InChIKey: ZDHFXSHOJAMQQP-GNLNNVQDBK

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 579mg/kg (579mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 49, Pg. 220, 1960.

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