CAS No.68539-16-2,(-)-Diacetone-2-keto-L-gulonic acid monohydrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	68539-16-2
Name:	(-)-Diacetone-2-keto-L-gulonic acid monohydrate

Formula:	C₁₂H₁₈O₇^.H₂O
Molecular Weight:	292.28
Synonyms:	2,34,6-Di-O-isopropylidene-2-keto-L-gulonic acid monohydrate;a-L-xylo-2-Hexulofuranosonic acid,2,3:4,6-bis-O-(1-methylethylidene)-, monohydrate (9CI);
Melting Point:	88-90 °C(lit.)
Boiling Point:	445.7 °C at 760 mmHg
Flash Point:	223.3 °C
Safety:	22-24/25
PSA:	92.68000
LogP:	0.40480

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Specification

The (-)-Diacetone-2-keto-L-gulonic acid monohydrate is an organic compound with the formula C₁₂H₁₈O₇^.H₂O. The systematic name of this chemical is (3aS,3bR,7aS,8aR)-2,2,5,5-tetramethyltetrahydro-8aH-[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxine-8a-carboxylic acid hydrate (non-preferred name). With the CAS registry number 68539-16-2, it is also named as 2,3:4,6-Di-O-isopropylidene-2-keto-L-gulonic acid monohydrate. The product's categories are Biochemistry; Gulose; O-Substituted Sugars; Plant Growth Regulators; Plant Growth Trgulators (Others); Sugar Acids; Sugars. In addition, people should not breathe dust and avoid contact with skin and eyes. Besides, this chemical should be sealed in the container and stored in the cool and dry place which must be away from oxidant.

The other characteristics of (-)-Diacetone-2-keto-L-gulonic acid monohydrate can be summarized as: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 8; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 81.68 Å²; (11)Flash Point: 223.3 °C; (12)Enthalpy of Vaporization: 78.5 kJ/mol; (13)Boiling Point: 445.7 °C at 760 mmHg; (14)Vapour Pressure: 2.14E-09 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@@]21OC(O[C@H]1[C@@H]3OC(OC[C@@H]3O2)(C)C)(C)C.O
2. InChI:InChI=1/C12H18O7.H2O/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);1H2/t6-,7+,8-,12+;/m0./s1
3. InChIKey:ZFQRGFMVXLSLKZ-QCILGFJPBJ
4. Std. InChI:InChI=1S/C12H18O7.H2O/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8;/h6-8H,5H2,1-4H3,(H,13,14);1H2/t6-,7+,8-,12+;/m0./s1
5. Std. InChIKey:ZFQRGFMVXLSLKZ-QCILGFJPSA-N