Butyl_acetate

n-Butyl acetate
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 ;
3D model (JSmol)	Interactive image;
Abbreviations	BuAcO
ChEBI	CHEBI:31328 ;
ChEMBL	ChEMBL284391 ;
ChemSpider	29012 ;
ECHA InfoCard	100.004.236
EC Number	204-658-1;
KEGG	C12304 ;
PubChem CID	31272;
RTECS number	AF7350000;
UNII	464P5N1905 ;
UN number	1123
CompTox Dashboard (EPA)	DTXSID3021982 ;
	InChI InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 Key: DKPFZGUDAPQIHT-UHFFFAOYSA-N ; 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)
Melting point	−78 °C (−108 °F; 195 K)
Boiling point	126.1 °C (259.0 °F; 399.2 K) at 760 mmHg
Solubility in water	0.68 g/100 mL (20 °C)
Solubility	Miscible in EtOH; Soluble in acetone, CHCl3
log P	1.82
Vapor pressure	0.1 kPa (−19 °C); 1.66 kPa (24 °C); 44.5 kPa (100 °C);
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);
Refractive index (nD)	1.3941 (20 °C)
Viscosity	1.002 cP (0 °C); 0.685 cP (25 °C); 0.5 cP (50 °C); 0.305 cP (100 °C);
Structure
Dipole moment	1.87 D (24 °C)
Thermochemistry
Heat capacity (C)	225.11 J/mol·K
Std enthalpy of; formation (ΔfH⦵298)	−609.6 kJ/mol
Std enthalpy of; combustion (ΔcH⦵298)	3467 kJ/mol
Hazards
	Occupational safety and health (OHS/OSH):
Main hazards	Flammable
	GHS labelling:
Pictograms
Signal word	Warning
Hazard statements	H226, H336
Precautionary statements	P261
NFPA 704 (fire diamond)	2 3 0
Flash point	22 °C (72 °F; 295 K)
Autoignition; temperature	370 °C (698 °F; 643 K)
Threshold limit value (TLV)	150 ppm (TWA), 200 ppm (STEL)
	Lethal dose or concentration (LD, LC):
LD50 (median dose)	10768 mg/kg (rats, oral)
LC50 (median concentration)	160 ppm (rat, 4 hr); 2000 ppm (rat, 4 hr); 391 ppm (rat, 4 hr); 1242 ppm (mouse, 2 hr)
LCLo (lowest published)	14,079 ppm (cat, 72 min); 13,872 ppm (guinea pig, 4 hr)
	NIOSH (US health exposure limits):
PEL (Permissible)	TWA 150 ppm (710 mg/m3)
REL (Recommended)	TWA 150 ppm (710 mg/m3) ST 200 ppm (950 mg/m3)
IDLH (Immediate danger)	1700 ppm
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). verify (what is ?) Infobox references

Butyl acetate

Chemical compound

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]

Quick Facts Names, Identifiers ...

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

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This article uses material from the Wikipedia article Butyl_acetate, and is written by contributors. Text is available under a CC BY-SA 4.0 International License; additional terms may apply. Images, videos and audio are available under their respective licenses.

[crc-1] [1]
Lide, David R., ed. (2009). CRC Handbook of Chemistry and Physics (90th ed.). Boca Raton, Florida: CRC Press. ISBN 978-1-4200-9084-0.

[nist-2] [2]
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)

[sigma-3] [3]
Sigma-Aldrich Co., Butyl acetate. Retrieved on 2014-06-28.

[fca-4] [4]
"MSDS of n-Butyl acetate". fishersci.ca. Fisher Scientific. Retrieved 2014-06-28.

[IDLH-5] [5]
"n-Butyl acetate". Immediately Dangerous to Life or Health Concentrations (IDLH). National Institute for Occupational Safety and Health (NIOSH).

[PGCH-6] [6]
NIOSH Pocket Guide to Chemical Hazards. "#0072". National Institute for Occupational Safety and Health (NIOSH).

[Ullmann-7] [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 978-3527306732.

[8] [8]
Schneider, Günther; Gohla, Sven; Schreiber, Jörg; Kaden, Waltraud; Schönrock, Uwe; Schmidt-Lewerkühne, Hartmut; Kuschel, Annegret; Petsitis, Xenia; Pape, Wolfgang; Ippen, Hellmut; Diembeck, Walter (2001). "Skin Cosmetics". Ullmann's Encyclopedia of Industrial Chemistry. doi:10.1002/14356007.a24_219. ISBN 3527306730.

[7]

[1]

[2]

[3]

[4]

[5]

[6]

[8]

Butyl_acetate

Butyl acetate

Production and use

Occurrence in nature

References

External links

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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^Y
3D model (JSmol)	Interactive image
Abbreviations	BuAcO
ChEBI	CHEBI:31328^Y
ChEMBL	ChEMBL284391^Y
ChemSpider	29012^Y
ECHA InfoCard	100.004.236
EC Number	204-658-1
KEGG	C12304^Y
PubChem CID	31272
RTECS number	AF7350000
UNII	464P5N1905^Y
UN number	1123
CompTox Dashboard (EPA)	DTXSID3021982
InChI InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3^Y Key: DKPFZGUDAPQIHT-UHFFFAOYSA-N^Y 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 (k_H)	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 (n_D)	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 (Δ_fH^⦵₂₉₈)	−609.6 kJ/mol^[2]
Std enthalpy of combustion (Δ_cH^⦵₂₉₈)	3467 kJ/mol^[2]
Hazards
Occupational safety and health (OHS/OSH):
Main hazards	Flammable
GHS labelling:
Pictograms	^[3]
Signal word	Warning
Hazard statements	H226, H336^[3]
Precautionary statements	P261^[3]
NFPA 704 (fire diamond)	^[4] 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)^[5]
LC_Lo (lowest published)	14,079 ppm (cat, 72 min) 13,872 ppm (guinea pig, 4 hr)^[5]
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)^[6]
IDLH (Immediate danger)	1700 ppm^[6]
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). Y verify (what is ^YN ?) Infobox references