2,6-Diisopropylphenyl Benzoate - CAS 2005-09-6

Catalog:	BB066709
Product Name:	2,6-Diisopropylphenyl Benzoate
CAS:	2005-09-6
Synonyms:	Phenol, 2,6-diisopropyl Benzoate; Phenol, 2,6-bis(1-methylethyl) Benzoate

Technical Data

IUPAC Name:	benzoic acid;2,6-di(propan-2-yl)phenol
Description:	2,6-Diisopropylphenyl Benzoate is a reagent in the preparation of thymol and thymol derivatives for use as radioactive-protective compounds. A regent in the determination of related impurities of propofol using mass spectrometry. It is also an impurity of Propofol.
Molecular Weight:	300.4
Molecular Formula:	C19H24O3
Canonical SMILES:	CC(C)C1=C(C(=CC=C1)C(C)C)O.C1=CC=C(C=C1)C(=O)O
InChI:	InChI=1S/C12H18O.C7H6O2/c1-8(2)10-6-5-7-11(9(3)4)12(10)13;8-7(9)6-4-2-1-3-5-6/h5-9,13H,1-4H3;1-5H,(H,8,9)
InChI Key:	PHZROUQMMWHCRR-UHFFFAOYSA-N
References:	Royer, R., et al. Bull. soc. chem. France, 847 (1957); Peng, M., et al. J. Sep., 36, 1959 92013).

Complexity:	239
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	300.17254462
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	300.17254462
Rotatable Bond Count:	3
Topological Polar Surface Area:	57.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0