Deoxyhumulone - CAS 4374-93-0

Catalog:	BB066375
Product Name:	Deoxyhumulone
CAS:	4374-93-0
Synonyms:	3-Methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methyl-2-buten-1-yl)phenyl]-1-butanone;3,5-Bis(3-methyl-2-butenyl)phloroisovalerophenone;4-Deoxyhumulone

Technical Data

IUPAC Name:	3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]butan-1-one
Description:	Deoxyhumulone is an intermediate in the synthesis of Isohumulone (I790420), a chemical compound that contributes to the bitter taste of beer. It belongs to a class of compound known as the Iso-alpha acids found in the hops.
Molecular Weight:	346.47
Molecular Formula:	C21H30O4
Canonical SMILES:	CC(C)CC(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
InChI:	InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3
InChI Key:	NQYBQBZOHCACCR-UHFFFAOYSA-N
Melting Point:	83 °C
Solubility:	0.004499 mg/l at 25 °C (est)
Appearance:	Solid
References:	Hahn, C. D. J. Agric. Food Chem., 66, 3505 (2018).

Complexity:	464
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	346.21440943
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	346.21440943
Rotatable Bond Count:	7
Topological Polar Surface Area:	77.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.2