4-Hydroxybutyric Acid Benzyl Ester - CAS 91970-62-6

Catalog:	BB063608
Product Name:	4-Hydroxybutyric Acid Benzyl Ester
CAS:	91970-62-6
Synonyms:	4-Hydroxy-butanoic Acid Phenylmethyl Ester; 3-(Benzyloxycarbonyl)-1-propanol; Benzyl 4-hydroxybutanoate; Benzyl 4-hydroxybutyrate

Technical Data

IUPAC Name:	benzyl 4-hydroxybutanoate
Description:	4-Hydroxybutyric Acid Benzyl Ester is used to prepare pyridocarbazolecarboxylic acid amide derivatives with antitumor activities. It is also used to prepare 3-Carboxypropyl Phthalate(C181270), a metabolite of Dibutyl phthalate (DBP) (D429495), which is widely used in consumer products.
Molecular Weight:	194.23
Molecular Formula:	C11H14O3
Canonical SMILES:	C1=CC=C(C=C1)COC(=O)CCCO
InChI:	InChI=1S/C11H14O3/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2
InChI Key:	CRXCATWWXVJNJF-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Appearance:	Clear Colorless Oil
Storage:	Refrigerator
References:	Guillonneau, C., et al. J. Med. Chem., 42, 2191 (1999); Silva, M., et al. Arch. Toxicol., 77, 561 (2003), Silva, M., et al. Toxicology, 210, 123 (2005), Silva, M., et al. J. Anal. Toxicol., 29, 819, (2005).

Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.094294304
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.094294304
Rotatable Bond Count:	6
Topological Polar Surface Area:	46.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6