(E,E)-8-Oxogeranyl Acetate - CAS 37905-02-5

Name: (E,E)-8-Oxogeranyl Acetate
Brand: BOC Sciences
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Catalog:	BB058460
Product Name:	(E,E)-8-Oxogeranyl Acetate
CAS:	37905-02-5
Synonyms:	Acetic Acid (2E,6E)-8-Oxo-3,7-dimethyl-2,6-octadienyl ester; Acetic Acid (E,E)-3,7-Dimethyl-8-oxoocta-2,6-dienyl Ester; (E)-8-Oxogeranyl Acetate; (E,E)-3,7-Dimethyl-8-oxoocta-2,6-dienyl Acetate; (E,E)-8-(Acetyloxy)-2,6-dimethyl-2,6-Octadienal; (2E,6E)-8-(Acetyloxy)-2,6-dimethyl-2,6-octadienal

Technical Data

IUPAC Name:	(3,7-dimethyl-8-oxoocta-2,6-dienyl) acetate
Description:	(E,E)-8-Oxogeranyl Acetate is an intermediate in the synthesis of rac-Rossinone B, an bioactive meroterpenoids from the Antarctic Ascidian.
Molecular Weight:	210.27
Molecular Formula:	C12H18O3
Canonical SMILES:	CC(=CCOC(=O)C)CCC=C(C)C=O
InChI:	InChI=1S/C12H18O3/c1-10(7-8-15-12(3)14)5-4-6-11(2)9-13/h6-7,9H,4-5,8H2,1-3H3
InChI Key:	YODDEHYDMMDDCV-UHFFFAOYSA-N
Solubility:	Chloroform, DCM, Methanol
Appearance:	Colourless Oil
References:	Appleton, D.R., et al. J. Org. Chem., 23, 9195 (2009); Zhang, Z., et al. Org. Lett., 12, 5554 (2010).

Complexity:	275
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	210.125594432
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	210.125594432
Rotatable Bond Count:	7
Topological Polar Surface Area:	43.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	2
XLogP3:	2.1