ethyl nonanoate

• ChemBase ID: 107572
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCCCC(=O)OCC
• Canonical SMILES: CCCCCCCCC(=O)OCC
• InChI: InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
• InChIKey: BYEVBITUADOIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl nonanoate
• IUPAC Traditional name: ethyl nonanoate
• Synonyms: Ethyl pelargonate; Ethyl nonanoate; ETHYL PELARGONATE; Nonanoic acid ethyl ester; Ethyl nonanoate; 洋绣球酸乙酯; 壬酸乙酯

Database IDs

• CAS Number: 123-29-5
• EC Number: 204-615-7
• MDL Number: MFCD00009570
• Beilstein Number: 1759169
• Merck Index: 143838
• PubChem SID: 24886976; 24847088; 162093693; 24901093
• PubChem CID: 31251
• FEMA ID: 2447
• Council of Europe Number: 388
• Flavis Number: 9.107

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.647304
• LogD (pH = 7.4): 3.647304
• Log P: 3.647304
• Molar Refractivity: 54.3943 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -44°C
• Boiling Point: 119 °C/23 mmHg(lit.); 227-229°C
• Flash Point: 201.2 °F; 94 °C; 94°C(201°F)
• Density: 0.866; 0.866 g/mL at 25 °C(lit.)
• Refractive Index: 1.4220; n20/D 1.422; n20/D 1.422(lit.)
• Vapor Pressure: 0.08 mmHg ( 25 °C)
• Organoleptic: oily; nutty; fruity

Safety Information

• RTECS: RA6845000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• 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: ≥90% (GC); ≥98%; 95+%; 97%
• Grade: FG; Halal; Kosher; NI; technical
• Linear Formula: CH3(CH2)7COOC2H5

DETAILS

MP Biomedicals - 05204220

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112348

Packaging
25, 500 mL in glass bottle

Sigma Aldrich - W244708

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