methyl icosanoate

• ChemBase ID: 87287
• Molecular Formular: C21H42O2
• Molecular Mass: 326.55698
• Monoisotopic Mass: 326.31848058
• SMILES: O=C(CCCCCCCCCCCCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3
• InChIKey: QGBRLVONZXHAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl icosanoate
• IUPAC Traditional name: eicosanoic acid, methyl ester
• Synonyms: Methyl eicosanoate; Arachidic acid methyl ester; Methyl eicosanoate; Methyl arachidate; METHYL ARACHIDATE; ARACHIDIC ACID METHYL ESTER; Eicosanic acid methyl ester; Methyl arachidate; Methyl eicosanoate; 二十烷酸甲酯; 二十酸甲酯; 花生酸甲酯; 二十烷酸甲酯

Database IDs

• CAS Number: 1120-28-1
• EC Number: 214-304-8
• MDL Number: MFCD00009014
• Beilstein Number: 1791385
• PubChem SID: 24890822; 162074398; 24846915
• PubChem CID: 14259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.180752
• LogD (pH = 7.4): 8.180752
• Log P: 8.180752
• Molar Refractivity: 100.2567 cm^3
• Polarizability: 40.19939 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder/Viscous Liquid
• Melting Point: 45-48 °C(lit.); 45-48°C; 46-49 °C; 48°C
• Boiling Point: 215°C/10mm; 215-216 °C/10 mmHg(lit.); 215-216°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F; 113 °C; 113°C; 235.4 °F

Safety Information

• Storage Warning: Irritant/Store under -20°C
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (capillary GC); ≥99.0% (GC); 98+%; 99%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)18COOCH3

DETAILS

MP Biomedicals - 02154792

(Methyl arachidate) Purity: 99% Crystalline

Sigma Aldrich - A3881

Packaging
1, 5, 25 g in poly bottle