Benzyl Isobutyrate

CAS No. 103-28-6

Formula: C11H14O2
Basic Info

Formula
C11H14O2
Molecular Weight
178.228
Exact Mass
178.099
LogP
2.3858
PSA
26.3
Synonyms

Benzyl isobutyrate

Propanoic acid, 2-methyl-, phenylmethyl ester

Isobutyric Acid Benzyl Ester

benzyl 2-methylpropanoate

expand collapse

Properties
Appearance & Physical State
colourless liquid with a fresh, fruity-floral odour
Density
0.99
Boiling Point
235ºC at 760 mmHg
Flash Point
95.5ºC
Refractive Index
n20/D 1.49(lit.)
Vapor Pressure
0.0513mmHg at 25°C
Safety Info
RTECS
NQ4550000
Safety Statements
S24/25
WGK Germany
1
Risk Statements
R10
HS Code
2915600000
RIDADR
UN 3272 3/PG 3
Spectrum
NMR Spectrum 1H NMR : 400 MHz in CDCl3
expand collapse
IR Spectrum IR : liquid film
expand collapse
Mass Spectrum Mass spectrum (electron ionization)
expand collapse
Raman Spectrum Raman : 4880 A,200 M,liquid
expand collapse
Analysis Methods
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Capillary
Active Phase(℃)
SE-30
Retention index
1288.
Temperature Control
200.
Method
isothermal
Comments
 
Reference
Tarjan, G.Nyiredy, Sz.Gyor, M.Lombosi, E.R.Lombosi, T.S.Budahegyi, M.V.Meszaros, S.Y.Takacs, J.M.Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid ChromatographyJ. Chromatogr.1989, 472, 1-92.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Packed
Active Phase(℃)
SE-30
Retention index
1288.
Temperature Control
200.
Method
isothermal
Comments
Chromosorb W AW DMCS; Column length: 3.7 m
Reference
Haken, J.K.Hartley, H.N.T.Srisukh, D.Retention increments of aromatic estersChromatographia1983, 17, 11, 589-596.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
HP-5
Retention index
1305.
Temperature Control
Method
temperature ramp
Comments
50. m/0.32 mm/1.05 μm, He, 2. K/min; T<sub>start</sub>: 50. C; T<sub>end</sub>: 290. C
Reference
David, F.Scanlan, F.Sandra, P.Retention time locking in flavor analysisProceedings 23rd ISCC; CD-ROM, 2000, retrieved from http://www.richrom.com/assets/CD23PDF.
Normal alkane RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
RTX-1
Retention index
1269.
Temperature Control
Method
temperature ramp
Comments
60. m/0.22 mm/0.25 μm, Helium, 2. K/min, 230. C @ 30. min; T<sub>start</sub>: 60. C
Reference
Dib, M.ElA.Djabou, N.Desjobert, L.-M.Allali, H.Tabti, B.Muselli, A.Costa, J.Characterization of volatile compounds of Daucus crinitus Desf. headspace solid phase microextraction as alternative technique to hydrodistillationChem, Centr. J.2010, 4, 16, 1-15.
Normal alkane RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
ZB-5
Retention index
1306.
Temperature Control
Method
temperature ramp
Comments
60. m/0.25 mm/0.25 μm, He, 40. C @ 7. min, 6. K/min, 250. C @ 1. min
Reference
Dötterl, S.Wolfe, L.M.Jürgens, A.Qualitative and quantitative analyses of flower scent in Silene latifoliaPhytochemistry2005, 66, 2, 203-213.
Toxicity
ACUTE TOXICITY DATA
expand collapse
Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - rat
Dose/Duration
2850 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Food and Cosmetics Toxicology. (London, UK) V.1-19, 1963-81. For publisher information, see FCTOD7. Volume(issue)/page/year: 11,1023,1973

Related Compound Information

PRODUCTS
Coming Soon
SUPPLIERS
Coming Soon
BRANDING
Coming Soon