dihydroxyalumanyl octadecanoate

• ChemBase ID: 125755
• Molecular Formular: C18H37AlO4
• Molecular Mass: 344.465518
• Monoisotopic Mass: 344.25072329
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O
• InChI: InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3
• InChIKey: UGMCXQCYOVCMTB-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxyalumanyl octadecanoate
• IUPAC Traditional name: aluminum monostearate
• Synonyms: Aluminum monostearate; Dibasic aluminum stearate; Dihydroxyaluminum stearate; Dihydroxy(octadecanoato-O-)aluminium; Dihydroxy(stearato)aluminium; Aluminium monostearate; Aluminum dihydroxide stearate; Stearic acid aluminum dihydroxide salt; Aluminum monostearate; 二羟基硬脂酸铝; 单硬脂酸铝

Database IDs

• CAS Number: 7047-84-9
• EC Number: 230-325-5
• MDL Number: MFCD00019932
• PubChem SID: 24845811; 162220103
• PubChem CID: 16682987
• CHEBI ID: 37867
• Chemspider ID: 11983
• DrugBank ID: DB01375
• Wikipedia Title: Aluminium_monostearate

CALCULATED PROPERTIES

• Acid pKa: 14.6174345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.6936
• LogD (pH = 7.4): 5.6936
• Log P: 5.6936
• Molar Refractivity: 90.4872 cm^3
• Polarizability: 38.392063 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~75% (Al)
• Grade: technical
• Linear Formula: CH3(CH2)16COOAl(OH)2

DETAILS

Sigma Aldrich - 06270

Application
Used for the packaging of pharmaceuticals, and in the preparation of colors for cosmetics.