2-Benzyl-1,3-propanediol Diacetate - CAS 110230-64-3

Catalog:	BB073845
Product Name:	2-Benzyl-1,3-propanediol Diacetate
CAS:	110230-64-3
Synonyms:	2-(Phenylmethyl)-1,3-propanediol Diacetate; 2-(Phenylmethyl)-1,3-propanediol 1,3-Diacetate

Technical Data

IUPAC Name:	[2-(acetyloxymethyl)-3-phenylpropyl] acetate
Description:	2-Benzyl-1,3-propanediol Diacetate is an intermediate in the synthesis of Sinorphan (S490950), an inhibitor of angiotensin-converting enzyme and neutral endopeptidase.
Molecular Weight:	250.29
Molecular Formula:	C14H18O4
Canonical SMILES:	CC(=O)OCC(CC1=CC=CC=C1)COC(=O)C
InChI:	InChI=1S/C14H18O4/c1-11(15)17-9-14(10-18-12(2)16)8-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3
InChI Key:	VIQPOWMUOOJEAU-UHFFFAOYSA-N
Solubility:	Chloroform, DCM, Ethyl Acetate, Methanol
Appearance:	Colourless Oil
Storage:	4°C
References:	Mirilashvili, S., et al. Eur. J. Org. Chem., 24, 4671 (2010); Lin, C., et al. J. Molec. Cat. B: Enzymatic., 38, 1 (2006).

Complexity:	251
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	250.12050905
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	250.12050905
Rotatable Bond Count:	8
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2