2-ethylbutanal

• ChemBase ID: 138911
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC(CC)C=O
• Canonical SMILES: CCC(C=O)CC
• InChI: InChI=1S/C6H12O/c1-3-6(4-2)5-7/h5-6H,3-4H2,1-2H3
• InChIKey: UNNGUFMVYQJGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutanal
• IUPAC Traditional name: 2-ethylbutyraldehyde
• Synonyms: 2-Ethylbutanal; 2-Ethylbutyraldehyde; 2-乙基丁缩醛; 2-乙基丁醛; 2-乙基丁缩醛醛

Database IDs

• CAS Number: 97-96-1
• EC Number: 202-623-5
• MDL Number: MFCD00006985
• Beilstein Number: 1209330
• PubChem SID: 24845445; 162233162; 24846958; 24901065
• PubChem CID: 7359
• FEMA ID: 2426
• Council of Europe Number: 95
• Flavis Number: 5.007

CALCULATED PROPERTIES

• Acid pKa: 19.135372
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7506975
• LogD (pH = 7.4): 1.7506975
• Log P: 1.7506975
• Molar Refractivity: 30.1217 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C; 117 °C(lit.)
• Flash Point: 21 °C; 69.8 °F; 8°C(46°F)
• Density: 0.810; 0.814 g/mL at 25 °C(lit.)
• Refractive Index: 1.4018; n20/D 1.402; n20/D 1.402(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: ES2625000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1178; UN1178
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37; 11-36/37/38
• Safety Statements: 16-26; 16-26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H225-H319-H335-H303
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-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 1178 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥90% (GC); ≥92%; ≥95%; 98%
• Grade: Kosher; technical
• Impurities: ~2% free acid
• Linear Formula: (C2H5)2CHCHO

DETAILS

Sigma Aldrich - 110094

Packaging
1 L in glass bottle
250 mL in glass bottle