4-Oxobedfordiaic acid

Inquiry

For Research Use Only.

Category

Sesquiterpene

Cat.No.

NP5535

CAS

68799-38-2

Product Name

4-Oxobedfordiaic acid

Structure

Description

4-Oxobedfordiaic acid is isolated from the herbs of Xanthium sibiricum.

Synonyms

4-Oxo-1(5),11(13)-xanthadien-12-oic acid

IUPAC Name

2-[(1R,5S)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid

Molecular Weight

250.3

Molecular Formula

C15H22O3

Canonical SMILES

CC1CCC(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

InChIKey

NIQIMYXBAQAIAT-IINYFYTJSA-N

Boiling Point

411.4±38.0 °C(Predicted)

Purity

>95%

Density

1.028±0.06 g/cm3(Predicted)

Appearance

Oil

pKa

4.36±0.11(Predicted)

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