Name: Sarmentosine
SKU: 71933-54-5

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Basic Information

Molecular Structure:
CAS No.:	71933-54-5
Name:	Sarmentosine

Formula:	C₁₁H₁₇NO₇
Molecular Weight:	275.26
Synonyms:	2-Butenenitrile,4-(b-D-glucopyranosyloxy)-2-(hydroxymethyl)-,(E)-;Sarmentosin;Sarmentosine;Sarmentosine (glycoside);
Density:	1.51 g/cm³
Boiling Point:	621.9 °C at 760 mmHg
Flash Point:	329.9 °C
PSA:	143.40000
LogP:	-2.75482

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Specification

This chemical is called 2-Butenenitrile, 4-(β-D-glucopyranosyloxy)-2-(hydroxymethyl)-,(2E)-, and its CAS registry number is 71933-54-5. With the molecular formula of C₁₁H₁₇NO₇, its molecular weight is 275.26.

Other characteristics of the 2-Butenenitrile, 4-(β-D-glucopyranosyloxy)-2-(hydroxymethyl)-,(2E)- can be summarised as followings: (1)ACD/LogP: -2.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -2.43; (4)ACD/LogD (pH 7.4): -2.43; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.14; (8)ACD/KOC (pH 7.4): 1.14; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 88.4 Å²; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 61.6 cm³; (15)Molar Volume: 181.7 cm³; (16)Polarizability: 24.42×10^-24cm³; (17)Surface Tension: 83.8 dyne/cm; (18)Density: 1.51 g/cm³; (19)Flash Point: 329.9 °C; (20)Enthalpy of Vaporization: 105.64 kJ/mol; (21)Boiling Point: 621.9 °C at 760 mmHg; (22)Vapour Pressure: 4.5E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#C\C(=C/CO[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CO
2.InChI: InChI=1/C11H17NO7/c12-3-6(4-13)1-2-18-11-10(17)9(16)8(15)7(5-14)19-11/h1,7-11,13-17H,2,4-5H2/b6-1+/t7-,8-,9+,10-,11-/m1/s1
3.InChIKey: FWAYDNJCBHNWQD-JBWLPIRVBE