(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione

• ChemBase ID: 302129
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: C[C@@H]1C(=O)O[C@H](C(=O)O1)C
• Canonical SMILES: C[C@@H]1OC(=O)[C@H](OC1=O)C
• InChI: InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4+
• InChIKey: JJTUDXZGHPGLLC-ZXZARUISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
• IUPAC Traditional name: (3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
• Synonyms: (S,S)-3,6-Dimethyl-1,4-dioxane-2,5-dione; L-Lactide; L-交酯

Database IDs

• CAS Number: 4511-42-6
• EC Number: 224-832-0
• MDL Number: MFCD00070594
• Beilstein Number: 82124

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3852832
• LogD (pH = 7.4): 0.3852832
• Log P: 0.3852832
• Molar Refractivity: 30.6952 cm^3
• Polarizability: 12.73627 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99°C
• Boiling Point: 255°C
• Refractive Index: 1.4475
• Optical Rotation: +265 (c=1 in chloroform)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H319-H335-H303
• GHS Precautionary statements: P261-P280-P305+P351+P338-P304+P340-P405-P501A

Product Information

• Purity: 98+%