4-Oxobedfordiaic Acid

Catalog	BBC68799382
CAS	68799-38-2
Structure
Synonyms	(1R-cis)-5-Methyl-alpha-methylene-4-(3-oxobutyl)-3-cycloheptene-1-acetic acid
IUPAC Name	2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
Molecular Weight	250.33
Molecular Formula	C15H22O3
Canonical SMILES	C[C@H]1CC[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O
InChI	InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1
InChI Key	NIQIMYXBAQAIAT-IINYFYTJSA-N
Boiling Point	411.4±38.0 °C
Purity	98%
Density	1.028±0.06 g/ml
Appearance	Solid
pKa	4.36±0.11