bis({[(2S)-2-hydroxypropanoyl]oxy})alumanyl (2S)-2-hydroxypropanoate

• ChemBase ID: 148599
• Molecular Formular: C9H15AlO9
• Molecular Mass: 294.191538
• Monoisotopic Mass: 294.05314569
• SMILES: C[C@@H](C(=O)O[Al](OC(=O)[C@H](C)O)OC(=O)[C@H](C)O)O
• Canonical SMILES: C[C@@H](C(=O)O[Al](OC(=O)[C@@H](O)C)OC(=O)[C@@H](O)C)O
• InChI: InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3/t3*2-;/m000./s1
• InChIKey: VXYADVIJALMOEQ-LGISMKCISA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({[(2S)-2-hydroxypropanoyl]oxy})alumanyl (2S)-2-hydroxypropanoate
• IUPAC Traditional name: bis({[(2S)-2-hydroxypropanoyl]oxy})alumanyl (2S)-2-hydroxypropanoate
• Synonyms: L-Lactic acid aluminum salt; Aluminum L-lactate; L-乳酸 铝盐; L-乳酸铝

Database IDs

• MDL Number: MFCD20529175
• PubChem SID: 162242774; 24866934
• PubChem CID: 71311354

CALCULATED PROPERTIES

• Acid pKa: 12.6001425
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8744
• LogD (pH = 7.4): -0.87440276
• Log P: -0.8744
• Molar Refractivity: 53.7366 cm^3
• Polarizability: 24.448215 Å^3
• Polar Surface Area: 139.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: [CH3CH(OH)COO]3Al

DETAILS

Sigma Aldrich - 430633

Packaging
100, 500 g in glass bottle