1,11-Dodecadien-4-ol 4-Acetate - CAS 938447-52-0

Catalog:	BB063164
Product Name:	1,11-Dodecadien-4-ol 4-Acetate
CAS:	938447-52-0
Synonyms:	Dodeca-1,11-dien-4-yl acetate; 4-Acetoxy-1,11-dodecadiene

Technical Data

IUPAC Name:	dodeca-1,11-dien-4-yl acetate
Description:	1,11-Dodecadien-4-ol 4-Acetate is an intermediate in the synthesis of 3-Hydroxy Sebacic Acid (H953770), which is a normal urinary 3-hydroxydicarboxylic acid metabolite and can be elevated in patients with peroxisomal disorders such as Zellweger syndrome.
Molecular Weight:	224.34
Molecular Formula:	C14H24O2
Canonical SMILES:	CC(=O)OC(CCCCCCC=C)CC=C
InChI:	InChI=1S/C14H24O2/c1-4-6-7-8-9-10-12-14(11-5-2)16-13(3)15/h4-5,14H,1-2,6-12H2,3H3
InChI Key:	OAGITPMRXSWGHW-UHFFFAOYSA-N
Solubility:	Dichloromethane; Ethyl Acetate
Appearance:	Yellow Oil
References:	Bernier, F., et al. Neurology, 59, 1406 (2002), Boekema, E., et al. J. Biol. Chem., 282, 1 (2007), Goodacre, R., et al. Metabolomics, 3, 231 (2007),.

Complexity:	209
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.177630004
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	224.177630004
Rotatable Bond Count:	11
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.7