methyl docosanoate

• ChemBase ID: 104132
• Molecular Formular: C23H46O2
• Molecular Mass: 354.61014
• Monoisotopic Mass: 354.34978071
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3
• InChIKey: QSQLTHHMFHEFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl docosanoate
• IUPAC Traditional name: docosanoic acid, methyl ester
• Synonyms: Methyl behenate; Docosanoic acid methyl ester; BEHENIC ACID METHYL ESTER; METHYL BEHENATE; Behenic acid methyl ester; Methyl docosanoate; 二十二烷酸甲酯; 二十二酸甲酯; 辣木子油酸甲酯; 山嵛酸甲酯

Database IDs

• CAS Number: 929-77-1
• EC Number: 213-207-8
• MDL Number: MFCD00009347
• Beilstein Number: 1795147
• PubChem SID: 162091484; 24847396; 24891694
• PubChem CID: 13584

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.069889
• LogD (pH = 7.4): 9.069889
• Log P: 9.069889
• Molar Refractivity: 109.4587 cm^3
• Polarizability: 43.890953 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-56 °C(lit.)
• Flash Point: >113 °C; >235.4 °F; 113 °C; 235.4 °F

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (capillary GC); ≥99.0% (GC); 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)20COOCH3

DETAILS

MP Biomedicals - 02154817

(Docosanoic acid methyl ester) Purity: 99%

Sigma Aldrich - B3271

包装
1, 5 g in poly bottle