Butyl benzoate - CAS 136-60-7

Technical Data

IUPAC Name:	butyl benzoate
Description:	Butyl benzoate (CAS# 136-60-7) is commonly employed in food additives and flavorings. Butyl Benzoate is also a useful reagent in synthesis.
Molecular Weight:	178.23
Molecular Formula:	C11H14O2
Canonical SMILES:	CCCCOC(=O)C1=CC=CC=C1
InChI:	InChI=1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChI Key:	XSIFPSYPOVKYCO-UHFFFAOYSA-N
Boiling Point:	249 ℃
Melting Point:	-22°C
Flash Point:	107°C
Purity:	> 98 %
Density:	1.008 g/cm³
Appearance:	Clear yellowish oily liquid
Storage:	Store in a cool, dry place. Store in a tightly closed container.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00009439
LogP:	2.64350
Refractive Index:	1.496-1.498
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.01 [mmHg]

GHS Hazard Statement:	H302 (37.69%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22291900	20120101	Expression in antennae and reproductive organs suggests a dual role of an odorant-binding protein in two sibling Helicoverpa species	PloS one
22427877	20120101	Two odorant-binding proteins mediate the behavioural response of aphids to the alarm pheromone (E)-ß-farnesene and structural analogues	PloS one
22432011	20120101	Genome features of 'Dark-fly', a Drosophila line reared long-term in a dark environment	PloS one
21092975	20101224	Martin-Synge algorithm for the solution of equilibrium-dispersive model of liquid chromatography	Journal of chromatography. A
20702726	20101001	The seed composition of Arabidopsis mutants for the group 3 sulfate transporters indicates a role in sulfate translocation within developing seeds	Plant physiology

Complexity:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.099379685
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	178.099379685
Rotatable Bond Count:	5
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8