methyl henicosanoate

• ChemBase ID: 104820
• Molecular Formular: C22H44O2
• Molecular Mass: 340.58356
• Monoisotopic Mass: 340.33413065
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-2/h3-21H2,1-2H3
• InChIKey: AJRICDSAJQHDSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl henicosanoate
• IUPAC Traditional name: methyl henicosanoate
• Synonyms: Heneicosanoic acid methyl ester; HENEICOSANOIC ACID METHYL ESTER; Methyl heneicosanoate; 二十一酸甲酯; 二十一烷酸甲酯

Database IDs

• CAS Number: 6064-90-0
• EC Number: 227-994-0
• MDL Number: MFCD00009345
• Beilstein Number: 1792879
• PubChem SID: 24873814; 162091788; 24895567
• PubChem CID: 22434

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.62532
• LogD (pH = 7.4): 8.62532
• Log P: 8.62532
• Molar Refractivity: 104.8577 cm^3
• Polarizability: 42.04512 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: crystalline
• Melting Point: 48-50 °C; 48-50 °C(lit.)
• Boiling Point: 207 °C/4 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F; 113 °C; 235.4 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85%; ~99% (capillary GC); ≥98.5% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)19COOCH3

DETAILS

MP Biomedicals - 02157302

Purity: >85%
May also contain 5-10% free acid.