ethyl octadecanoate

• ChemBase ID: 104632
• Molecular Formular: C20H40O2
• Molecular Mass: 312.5304
• Monoisotopic Mass: 312.30283052
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
• InChIKey: MVLVMROFTAUDAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl octadecanoate
• IUPAC Traditional name: ethyl stearate
• Synonyms: Ethyl octadecanoate; Octadecanoic Acid Ethyl Ester; Ethyl n-Octadecanoate; KAK-ES; NSC 8919; Ethyl Stearate; Stearic acid ethyl ester; Ethyl stearate; Ethyl stearate; STEARIC ACID ETHYL ESTER; 十八酸乙酯; 硬脂酸乙酯

Database IDs

• CAS Number: 111-61-5
• EC Number: 203-887-4
• MDL Number: MFCD00009006
• Beilstein Number: 1788183
• PubChem SID: 24888430; 24899785; 162091612; 24901733
• PubChem CID: 8122
• FEMA ID: 3490
• Council of Europe Number: 745
• Flavis Number: 9.21

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.6484222
• LogD (pH = 7.4): 7.6484222
• Log P: 7.6484222
• Molar Refractivity: 95.8033 cm^3
• Polarizability: 38.353783 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 33-36°C; 34-38 °C(lit.); 35-37°C
• Boiling Point: 213-215 °C/15 mmHg(lit.); 213-215°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.057
• Organoleptic: waxy

Safety Information

• Storage Condition: 2-8°C; Refrigerator
• RTECS: WI3600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens, no known allergens

Product Information

• Purity: ≥97%; ≥99% (capillary GC); ≥99.0% (GC); 95+%; 99%
• Grade: NI
• Shipped in: wet ice
• Linear Formula: CH3(CH2)16COOC2H5

DETAILS

MP Biomedicals - 02156656

Purity: 99%

Sigma Aldrich - W349003

Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
5 kg in poly drum

Toronto Research Chemicals - E925950

A fatty acid ester component of volatile oil from Rhododendron anthopogonoides; shows antimicrobial activity.