Benzyl 6-Oxohexanoate - CAS 147790-52-1

Catalog:	BB073671
Product Name:	Benzyl 6-Oxohexanoate
CAS:	147790-52-1
Synonyms:	6-Oxo-hexanoic Acid Phenylmethyl Ester

Technical Data

IUPAC Name:	benzyl 6-oxohexanoate
Description:	Benzyl 6-Oxohexanoate is an intermediate in the synthesis of N-5-Carboxypentyl-1-deoxynojirimycin (C181200), which is a ligand used for the preparation of an affinity resin highly specific for glucosidase I purification. Glucosidase I is involved in the post-translational processing of N-linked glycoproteins.
Molecular Weight:	220.26
Molecular Formula:	C13H16O3
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)CCCCC=O
InChI:	InChI=1S/C13H16O3/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12/h1,3-4,7-8,10H,2,5-6,9,11H2
InChI Key:	POYUXRXQGVONHK-UHFFFAOYSA-N
Solubility:	Chloroform, Dichloromethane, Ethyl Acetate
Appearance:	Clear Oil
References:	HettKamp, H., et al. Eur. J. Biochem., 142, 85 (1984); Shailubhai, K., et al. Biochem. J., 247, 555 (1987); Bause, E., et al. FEBS, 278, 167 (1991).

Complexity:	207
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	220.109944368
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	220.109944368
Rotatable Bond Count:	8
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7