(octadecanoyloxy)zincio octadecanoate

• ChemBase ID: 146697
• Molecular Formular: C36H70O4Zn
• Molecular Mass: 632.3186
• Monoisotopic Mass: 630.45655272
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[Zn]OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O[Zn]OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/2C18H36O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
• InChIKey: XOOUIPVCVHRTMJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (octadecanoyloxy)zincio octadecanoate
• IUPAC Traditional name: zinc stearate
• Synonyms: Stearic acid zinc salt; Zinc stearate; 1-Heptadecanecarboxylic acid; C18:0; Cetylacetic acid; NSC 25956; NSC 261168; Stearophanic acid; Octadecanoic acid; Stearic acid; Stearic Acid; 十八酸 锌盐; 硬脂酸锌; 十八烷酸

Database IDs

• CAS Number: 557-05-1; 57-11-4
• EC Number: 209-151-9; 200-313-4
• MDL Number: MFCD00013031; MFCD00002752
• Beilstein Number: 608585; 3919706
• PubChem SID: 162240889; 24855997; 24858605
• PubChem CID: 516979

CALCULATED PROPERTIES

• Rotatable Bonds: 36
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.282
• LogD (pH = 7.4): 12.282
• Log P: 12.282
• Molar Refractivity: 170.716 cm^3
• Polarizability: 71.801025 Å^3
• Polar Surface Area: 52.6 Å^2

PROPERTIES

Physical Property

• Melting Point: 128-130 °C(lit.); 67-72 °C(lit.)
• Boiling Point: 361 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Auto Ignition Point: 1454 °F
• Vapor Pressure: 1 mmHg ( 173.7 °C)

Safety Information

• RTECS: ZH5200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 37; 38
• Safety Statements: 22-26-36/37/39-38
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 10-12% Zn basis
• Grade: certified reference material; CP; purum; SAJ first grade; technical grade
• Compostion: palmitate salt, 25%; stearate salt, 65%; Zn, 10.3-10.7%
• Packaging: pkg of 1 g
• Ignition Residue: 12-15%
• Impurities: ≤3.5% free acid (as stearic acid)
• Loss on Drying: ≤1% loss on drying, 105 °C
• Pharmacopeia Traceability: traceable to PhEur S1340000; traceable to USP 1621008
• Linear Formula: [CH3(CH2)16COO]2Zn; CH3(CH2)16COOH

DETAILS

Sigma Aldrich - 307564

Packaging
1 kg in poly drum
25 g in poly bottle
3 kg in fiber drum

Sigma Aldrich - PHR1114

General description
This certified reference material (CRM) is produced and certified in accordance with ISO/IEC 17025 and ISO Guide 34.