tributoxyalumane

• ChemBase ID: 146441
• Molecular Formular: C12H27AlO3
• Molecular Mass: 246.322518
• Monoisotopic Mass: 246.17755835
• SMILES: CCCCO[Al](OCCCC)OCCCC
• Canonical SMILES: CCCCO[Al](OCCCC)OCCCC
• InChI: InChI=1S/3C4H9O.Al/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3
• InChIKey: MYWQGROTKMBNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributoxyalumane
• IUPAC Traditional name: tributoxyalumane
• Synonyms: Aluminum butoxide; Aluminum tributoxide; 丁酸铝; 正-丁氧基铝

Database IDs

• CAS Number: 3085-30-1
• EC Number: 221-394-2
• MDL Number: MFCD00015237
• PubChem SID: 24865184; 162240637
• PubChem CID: 16684880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4473
• LogD (pH = 7.4): 4.4473
• Log P: 4.4473
• Molar Refractivity: 62.7615 cm^3
• Polarizability: 27.413965 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 103-110 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: Al(O(CH2)3CH3)3

DETAILS

Sigma Aldrich - 403350

Packaging
5 g in glass bottle