ethyl butanoate

• ChemBase ID: 127325
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCCC(=O)OCC
• Canonical SMILES: CCCC(=O)OCC
• InChI: InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3
• InChIKey: OBNCKNCVKJNDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl butanoate
• IUPAC Traditional name: ethyl butyrate
• Synonyms: Ethyl n-butanoate; Ethyl n-butyrate; Butanoic acid ethyl estee; Butyric acid ethyl estee; Butyric ethee; UN 1180; Ethyl butyrate; Butyric acid ethyl ester; Ethyl butyrate; 丁酸乙酯

Database IDs

• CAS Number: 105-54-4
• EC Number: 203-306-4
• MDL Number: MFCD00009394
• Beilstein Number: 506331
• Merck Index: 143775
• PubChem SID: 24901066; 162221646; 24901067; 24886845; 24851537; 24894421
• PubChem CID: 7762
• CHEMBL: 44800
• Chemspider ID: 7475
• FEMA ID: 2427
• Unique Ingredient Identifier: UFD2LZ005D
• Wikipedia Title: Ethyl_butyrate
• Council of Europe Number: 264c; 264
• Flavis Number: 9.039

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4244608
• LogD (pH = 7.4): 1.4244608
• Log P: 1.4244608
• Molar Refractivity: 31.3893 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in 150 parts in water
• Apperance: Colorless liquid with fruity odor (typically pineapple)
• Melting Point: -93 °C(lit.); -93°C; -93°C
• Boiling Point: 119-120°C; 120 - 121°C; 120 °C(lit.)
• Flash Point: 25.5555555555556°C (78°F) c.c.; 26 °C; 26°C(79°F); 78.8 °F
• Auto Ignition Point: 463 °C; 865 °F
• Density: 0.875 g/mL at 25 °C(lit.); 0.879; 0.879 g/cm^3
• Refractive Index: 1.3920; n20/D 1.392(lit.); n20/D 1.393
• Vapor Pressure: 15.5 mmHg ( 25 °C); 1510 Pa (11.3 mm Hg)
• Vapor Density: 4 (vs air)
• Organoleptic: banana; ethereal; pineapple; banana; pineapple; sweet; ethereal

Safety Information

• RTECS: ET1660000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1180; UN1180
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; R10 R36/37/38
• Safety Statements: 16-26-36; 26-37; S16 S26 S36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant (Xi)
• NFPA704:
  

  2

  1

  0
• LD50: 13050 mg/kg (oral, rat)
• GHS Hazard statements: H226-H315-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 1180 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (182.60)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99.5% (GC); 99%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; purum
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CH2CH2C(O)OC2H5

DETAILS

Sigma Aldrich - W242713

Packaging
1 kg in glass bottle
4, 9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W242705

Packaging
1 kg in aluminum bottle
4, 9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - E15701

Packaging
1 L in glass bottle
25, 500 mL in glass bottle