2-ethylhexyl acetate

• ChemBase ID: 109705
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCC(CC)COC(=O)C
• Canonical SMILES: CCCCC(COC(=O)C)CC
• InChI: InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3
• InChIKey: WOYWLLHHWAMFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl acetate
• IUPAC Traditional name: 2-ethylhexylacetate
• Synonyms: 2-ETHYL-1-HEXANOL ACETATE; 2-Ethylhexyl acetate; 2-Ethylhexyl acetate; Acetic acid 2-ethylhexyl ester; "Octyl" acetate; 2EH Acetate; 乙酸-2-乙基己酯; 2-乙基己基乙酸酯; 醋酸-2-乙基己酯

Database IDs

• CAS Number: 103-09-3
• EC Number: 203-079-1
• MDL Number: MFCD00027249
• Beilstein Number: 1758321
• Merck Index: 146763
• PubChem SID: 24902074; 162095338; 24878226
• PubChem CID: 7635
• Flavis Number: 9.381

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9451263
• LogD (pH = 7.4): 2.9451263
• Log P: 2.9451263
• Molar Refractivity: 49.561 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -45°C; -92 °C(lit.); -93°C
• Boiling Point: 199 °C(lit.); 199°C; 199-200°C
• Flash Point: 185 °F; 76°C(169°F); 85 °C
• Density: 0.87 g/mL at 25 °C(lit.); 0.870; 0.872 g/ml
• Refractive Index: 1.4200; n20/D 1.418(lit.)

Safety Information

• RTECS: AH5600000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227; H315-H319-H335
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95+%; 99%
• Grade: Halal; Kosher
• Linear Formula: H3CCO2CH2CH(C2H5)(CH2)3CH3

DETAILS

MP Biomedicals - 05212277

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W514705

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

Sigma Aldrich - 537497

Packaging
1 L in glass bottle
Legal Information
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