2-ethylhexanal

• ChemBase ID: 109109
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCC(CC)C=O
• Canonical SMILES: CCCCC(C=O)CC
• InChI: InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3
• InChIKey: LGYNIFWIKSEESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexanal
• IUPAC Traditional name: 2-ethylhexanal
• Synonyms: 2-ETHYLHEXALDEHYDE; 2-ethylhexanal; 2-Ethylcapronaldehyde; 2-Ethylhexanal; 2-Ethylhexaldehyde; 丁基乙基乙醛; 2-乙基己醛

Database IDs

• CAS Number: 123-05-7
• EC Number: 204-596-5
• MDL Number: MFCD00006987
• Beilstein Number: 1700556
• PubChem SID: 24894488; 162096135
• PubChem CID: 31241

CALCULATED PROPERTIES

• Acid pKa: 18.951973
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.639835
• LogD (pH = 7.4): 2.639835
• Log P: 2.639835
• Molar Refractivity: 39.3237 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-100°C; -85°C
• Boiling Point: 162°C; 163°C; 55 °C/13.5 mmHg(lit.)
• Flash Point: 111.2 °F; 44 °C; 50°C(122°F)
• Density: 0.819; 0.82 g/ml; 0.822 g/mL at 25 °C(lit.)
• Refractive Index: 1.4155; n20/D 1.415; n20/D 1.415(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: MN7525000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi)
• UN Number: 1191; UN1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-36/37/38-51/53; R:10
• Safety Statements: 23-26-37-57; 26-36; S:9-16
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335; H226-H315-H319-H335-H303-H401-H411; H226-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1191 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 96%; 97%
• Grade: purum
• Impurities: <4% 2-ethylhexanoic acid; ≤3% 2-ethylcaproic acid
• Linear Formula: CH3(CH2)3CH(C2H5)CHO
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05209882

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E29109

Packaging
5, 250 mL in glass bottle