ethyl octanoate

• ChemBase ID: 104162
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCC(=O)OCC
• InChI: InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
• InChIKey: YYZUSRORWSJGET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl octanoate
• IUPAC Traditional name: ethyl octanoate
• Synonyms: Ethyl octanoate; Octanoic acid ethyl ester; Ethyl caprylate; Ethyl octanoate; CAPRYLIC ACID ETHYL ESTER; 亚羊脂酸乙酯; 辛酸乙酯

Database IDs

• CAS Number: 106-32-1
• EC Number: 203-385-5
• MDL Number: MFCD00009552
• Beilstein Number: 1754470
• Merck Index: 143778
• PubChem SID: 24852974; 24901096; 162091580; 24901095; 24847087
• PubChem CID: 7799
• FEMA ID: 2449
• Council of Europe Number: 392; 392c
• Flavis Number: 9.111

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2027354
• LogD (pH = 7.4): 3.2027354
• Log P: 3.2027354
• Molar Refractivity: 49.7933 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -47°C; -48--47 °C(lit.)
• Boiling Point: 206-208 °C(lit.); 206-208°C
• Flash Point: 167 °F; 178 °F; 75 °C; 79°C(174°F); 81 °C
• Density: 0.867 g/mL at 20 °C(lit.); 0.87 g/ml; 0.872
• Refractive Index: 1.4170; n20/D 1.417(lit.); n20/D 1.418
• Vapor Pressure: 0.02 mmHg ( 25 °C)
• Organoleptic: apricot; floral; pear; pineapple; banana; floral; pear; pineapple; wine-like

Safety Information

• Storage Condition: 0°C
• RTECS: RH0680000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99%; 99%; 99.5%
• Grade: FG; Halal; Kosher; natural; NI; purum; ReagentPlus®
• Linear Formula: CH3(CH2)6COOC2H5

DETAILS

MP Biomedicals - 02154927

(Ethyl caprylate; Ethyl octanoate) Purity: 99.5% 1 ml = approx. 0.87 g

Sigma Aldrich - 112321

Packaging
5, 100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Selectophore is a trademark of Sigma-Aldrich GmbH

Sigma Aldrich - W244902

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 9, 20 kg in poly drum

Sigma Aldrich - W244910

Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in poly bottle
4 kg in poly drum