Trimethyl orthovalerate - CAS 13820-09-2

Name: Trimethyl orthovalerate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1,1,1-trimethoxypentane
Description:	Trimethyl orthovalerate (CAS# 13820-09-2) is used in the synthesis of dihydropyran-4-ones, via the Maitland-Japp reaction, which can be converted stereoselectively into tetrahydropyran-4-ones. This conversion is useful in the study of the functionalized tetrahydropyran units that are found in the anticancer polyketide lasonolide A and the Civet fragrance which is used in perfumery.
Molecular Weight:	162.23
Molecular Formula:	C8H18O3
Canonical SMILES:	CCCCC(OC)(OC)OC
InChI:	InChI=1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3
InChI Key:	XUXVVQKJULMMKX-UHFFFAOYSA-N
Boiling Point:	165 °C
Purity:	95 %
Density:	0.941 g/cm³
Appearance:	Colorless liquid
Storage:	Sealed in dry, 2-8 °C
MDL:	MFCD00008481
LogP:	1.76960

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21670567	20110101	Development of miracle medicines from sialic acids	Proceedings of the Japan Academy. Series B, Physical and biological sciences
20210351	20100401	Experimental and theoretical studies of the homogeneous, unimolecular gas-phase elimination kinetics of trimethyl orthovalerate and trimethyl orthochloroacetate	The journal of physical chemistry. A

Complexity:	81.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.125594432
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	162.125594432
Rotatable Bond Count:	6
Topological Polar Surface Area:	27.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7