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Butyl acetate information


For other uses, see Butyl acetate (disambiguation).
n-Butyl acetate
Skeletal formula of butyl acetate
Ball-and-stick model of the butyl acetate molecule
Names
Preferred IUPAC name
Butyl acetate
Systematic IUPAC name
Butyl ethanoate
Other names
n-Butyl acetate
Acetic acid n-butyl ester
Butile
Identifiers
CAS Number
  • 123-86-4 checkY
3D model (JSmol)
  • Interactive image
Abbreviations BuAcO
ChEBI
  • CHEBI:31328 checkY
ChEMBL
  • ChEMBL284391 checkY
ChemSpider
  • 29012 checkY
ECHA InfoCard 100.004.236 Edit this at Wikidata
EC Number
  • 204-658-1
KEGG
  • C12304 checkY
PubChem CID
  • 31272
RTECS number
  • AF7350000
UNII
  • 464P5N1905 checkY
UN number 1123
CompTox Dashboard (EPA)
  • DTXSID3021982 Edit this at Wikidata
InChI
  • InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 checkY
    Key: DKPFZGUDAPQIHT-UHFFFAOYSA-N checkY
  • InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
    Key: DKPFZGUDAPQIHT-UHFFFAOYAF
SMILES
  • CCCCOC(=O)C
Properties
Chemical formula
 CH3CO2(CH2)3CH3
Molar mass 116.160 g·mol−1
Appearance Colorless liquid
Odor Fruity
Density 0.8825 g/cm3 (20 °C)[1]
Melting point −78 °C (−108 °F; 195 K)[1]
Boiling point 126.1 °C (259.0 °F; 399.2 K) at 760 mmHg[1]
Solubility in water
 0.68 g/100 mL (20 °C)[1]
Solubility Miscible in EtOH
Soluble in acetone, CHCl3[1]
log P 1.82[1]
Vapor pressure
  • 0.1 kPa (−19 °C)
  • 1.66 kPa (24 °C)[1]
  • 44.5 kPa (100 °C)[2]
Henry's law
constant (kH)
 0.281 L·atm/mol
Magnetic susceptibility (χ)
 −77.47·10−6 cm3/mol
Thermal conductivity
  • 0.143 W/m·K (0 °C)
  • 0.136 W/m·K (25 °C)
  • 0.130 W/m·K (50 °C)
  • 0.116 W/m·K (100 °C)[1]
Refractive index (nD)
 1.3941 (20 °C)[1]
Viscosity
  • 1.002 cP (0 °C)
  • 0.685 cP (25 °C)
  • 0.5 cP (50 °C)
  • 0.305 cP (100 °C)[1]
Structure
Dipole moment
 1.87 D (24 °C)[1]
Thermochemistry
Heat capacity (C)
 225.11 J/mol·K[2]
Std enthalpy of
formation (ΔfH⦵298)
 −609.6 kJ/mol[2]
Std enthalpy of
combustion (ΔcH⦵298)
 3467 kJ/mol[2]
Hazards
Occupational safety and health (OHS/OSH):
Main hazards
 Flammable
GHS labelling:
Pictograms
 GHS02: FlammableGHS07: Exclamation mark[3]
Signal word
 Warning
Hazard statements
 H226, H336[3]
Precautionary statements
 P261[3]
NFPA 704 (fire diamond)
[4]
NFPA 704 four-colored diamondHealth 2: Intense or continued but not chronic exposure could cause temporary incapacitation or possible residual injury. E.g. chloroformFlammability 3: Liquids and solids that can be ignited under almost all ambient temperature conditions. Flash point between 23 and 38 °C (73 and 100 °F). E.g. gasolineInstability 0: Normally stable, even under fire exposure conditions, and is not reactive with water. E.g. liquid nitrogenSpecial hazards (white): no code
2
3
0
Flash point 22 °C (72 °F; 295 K)[4]
Autoignition
temperature
 370 °C (698 °F; 643 K)[4]
Threshold limit value (TLV)
 150 ppm[1] (TWA), 200 ppm[1] (STEL)
Lethal dose or concentration (LD, LC):
LD50 (median dose)
 10768 mg/kg (rats, oral)[4]
LC50 (median concentration)
 160 ppm (rat, 4 hr)
2000 ppm (rat, 4 hr)
391 ppm (rat, 4 hr)
1242 ppm (mouse, 2 hr)[6]
LCLo (lowest published)
 14,079 ppm (cat, 72 min)
13,872 ppm (guinea pig, 4 hr)[6]
NIOSH (US health exposure limits):
PEL (Permissible)
 TWA 150 ppm (710 mg/m3)[4]
REL (Recommended)
 TWA 150 ppm (710 mg/m3) ST 200 ppm (950 mg/m3)[5]
IDLH (Immediate danger)
 1700 ppm[5]
Related compounds
Related acetates
 Ethyl acetate
Propyl acetate
Amyl acetate
Related compounds
 Butanol
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).
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Infobox references

n-Butyl acetate is an organic compound with the formula CH3CO2(CH2)3CH3. A colorless, flammable liquid, it is the ester derived from n-butanol and acetic acid. It is found in many types of fruit, where it imparts characteristic flavors and has a sweet smell of banana or apple. It is used as an industrial solvent.[7]

The other three isomers (four, including stereoisomers) of butyl acetate are isobutyl acetate, tert-butyl acetate, and sec-butyl acetate (two enantiomers).

  1. ^ a b c d e f g h i j k l m Lide, David R., ed. (2009). CRC Handbook of Chemistry and Physics (90th ed.). Boca Raton, Florida: CRC Press. ISBN 978-1-4200-9084-0.
  2. ^ a b c d Acetic acid, butyl ester in Linstrom, Peter J.; Mallard, William G. (eds.); NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg (MD) (retrieved 2014-06-28)
  3. ^ a b c Sigma-Aldrich Co., Butyl acetate. Retrieved on 2014-06-28.
  4. ^ a b c d e "MSDS of n-Butyl acetate". fishersci.ca. Fisher Scientific. Retrieved 2014-06-28.
  5. ^ a b NIOSH Pocket Guide to Chemical Hazards. "#0072". National Institute for Occupational Safety and Health (NIOSH).
  6. ^ a b "n-Butyl acetate". Immediately Dangerous to Life or Health Concentrations (IDLH). National Institute for Occupational Safety and Health (NIOSH).
  7. ^ Cheung, Hosea; Tanke, Robin S.; Torrence, G. Paul (2000). "Acetic Acid". Ullmann's Encyclopedia of Industrial Chemistry. Weinheim: Wiley-VCH. doi:10.1002/14356007.a01_045. ISBN 3527306730.

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