γ-Valerolactone - CAS 108-29-2

Catalog:	BB002234
Product Name:	γ-Valerolactone
CAS:	108-29-2
Application:	A metabolite of n-hexane; Used as flavoring agent or adjuvant; A constituent of crude polyligneous acid; Used in dye bathes (coupling agent), brake fluid, cutting oils, and as a solvent for adhesives, insecticides, and lacquers.

Technical Data

IUPAC Name:	5-methyloxolan-2-one
Description:	γ-Valerolactone is a naturally occurring chemical found in fruits and is frequently used as a food additive. It can be converted to liquid alkenes which can be used as transportation fuels.
Molecular Weight:	100.12
Molecular Formula:	C5H8O2
Canonical SMILES:	CC1CCC(=O)O1
InChI:	InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
InChI Key:	GAEKPEKOJKCEMS-UHFFFAOYSA-N
Boiling Point:	191.57 °C (EPI 4.0)
Melting Point:	-31 °C
Flash Point:	204.8 ℃F
Purity:	95%
Density:	1.05 g/mL
Solubility:	greater than or equal to 100 mg/mL at 72° F (NTP, 1992);miscible with alcohol, most fixed oils and water
Appearance:	Colorless to slightly yellow liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
MDL:	MFCD00005400
LogP:	0.71190
Refractive Index:	1.431 : 1.434 at 20 deg C
Stability:	Stable at room temperature in closed containers under normal storage and handling conditions.
Vapor Pressure:	0.235mmHg at 25°C

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PMID	Publication Date	Title	Journal
31209508	20190701	PON1 increases cellular DNA damage by lactone substrates	Archives of toxicology
22925715	20121201	Electrophysiological responses of the olfactory receptors of the tick Amblyomma cajennense (Acari: Ixodidae) to host-related and tick pheromone-related synthetic compounds	Acta tropica
22890968	20120901	Development of heterogeneous catalysts for the conversion of levulinic acid to γ-valerolactone	ChemSusChem
22736518	20120813	Origin of selectivity of Tsuji-Trost allylic alkylation of lactones: highly ordered transition states with lithium-containing enolates	Chemistry (Weinheim an der Bergstrasse, Germany)
22349589	20120601	Gamma butyrolactone (GBL) and gamma valerolactone (GVL): similarities and differences in their effects on the acoustic startle reflex and the conditioned enhancement of startle in the rat	Pharmacology, biochemistry, and behavior

Complexity:	88.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	100.052429494
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	100.052429494
Rotatable Bond Count:	0
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6