all-trans-Retinyl Oleate - CAS 631-88-9

Catalog:	BB057867
Product Name:	all-trans-Retinyl Oleate
CAS:	631-88-9
Synonyms:	Retinol 15-[(9Z)-9-Octadecenoate; Retinol (9Z)-9-Octadecenoate; Retinol (Z)-9-Octadecenoate; Retinol Oleate; Retinyl Oleate; Vitamin A Oleate

Technical Data

IUPAC Name:	[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] (Z)-octadec-9-enoate
Description:	all-trans-Retinyl Oleate is used for the preparation of oil-based composition for acne treatment.
Molecular Weight:	550.9
Molecular Formula:	C38H62O2
Canonical SMILES:	CCCCCCCCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
InChI:	InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+
InChI Key:	FXKDHZXYYBPLHI-TUTABMRPSA-N
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Appearance:	Colourless to Yellow Oil to Thick Oil
Storage:	- 86°C, Inert atmosphere, Light Sensitive
References:	Allen, R., et al. J. Nutr., 122, 631 (1992), Surai, P., et al. Biochem. Biochys. Acta, 1304, 1 (1996), Genova, M., et al. Exp. Biol. Med., 228, 506 (2003), Xia, L., et al. J. Biol. Chem., 278, 2141 (2003),.

Complexity:	875
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	5
Exact Mass:	550.47498122
Formal Charge:	0
Heavy Atom Count:	40
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	550.47498122
Rotatable Bond Count:	22
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	13.7