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| CAS No.: | 188717-04-6 |
|---|---|
| Name: | ALLYL D-GLUCURONATE |
| Molecular Structure: | |
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| Formula: | C9H14O7 |
| Molecular Weight: | 234.2 |
| Synonyms: | D-Glucuronicacid, 2-propenyl ester (9CI);Allyl D-glucuronate;Allyl (3S,4S)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylate; |
| Density: | 1.549 g/cm3 |
| Melting Point: | 126-128°C |
| Boiling Point: | 406.516 °C at 760 mmHg |
| Flash Point: | 161.033 °C |
| PSA: | 116.45000 |
| LogP: | -2.48450 |
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Specification
The D-Glucuronic acid,2-propen-1-yl ester, with the CAS registry number 188717-04-6, is also known as Allyl D-glucuronate. This chemical's molecular formula is C9H14O7 and molecular weight is 234.2. What's more, its systematic name is allyl (3S,4S)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylate.
Physical properties of D-Glucuronic acid,2-propen-1-yl ester are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 7; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 8; (9)Polar Surface Area: 116.45 Å2; (10)Index of Refraction: 1.589; (11)Molar Refractivity: 50.967 cm3; (12)Molar Volume: 151.164 cm3; (13)Polarizability: 20.205×10-24cm3; (14)Surface Tension: 81.195 dyne/cm; (15)Density: 1.549 g/cm3; (16)Flash Point: 161.033 °C; (17)Enthalpy of Vaporization: 76.07 kJ/mol; (18)Boiling Point: 406.516 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: C=CCOC(=O)C1[C@H]([C@@H](C(C(O1)O)O)O)O
(2)InChI: InChI=1S/C9H14O7/c1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7/h2,4-8,10-13H,1,3H2/t4-,5-,6?,7?,8?/m0/s1
(3)InChIKey: HYPHSXHTCHCXAT-VOICCNKESA-N