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Aliphatic and alicyclic building blocks

Prehumulone

Also known as Prehumulone/Adprehumulone, 3,5,6-trihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one, 4-(1-Oxo-4-methylpentyl)-3,5,6-trihydroxy-2,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one

CAS 59122-94-0Formula C22H32O5Molar mass 376.49 g/mol
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Prehumulone chemical structure, C22H32O5, CAS 59122-94-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
59122-94-0
Formula
C22H32O5
Molar mass
376.49 g/mol
HS code
291440
Category
Aliphatic and alicyclic building blocks

What is Prehumulone?

Plain description, key identifiers and synonyms

2-(1-Oxo-4-methylpentyl)-3,5,6-trihydroxy-4,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one has been reported in Humulus lupulus.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
CAS number
59122-94-0Other or deprecated CAS: 147714-63-4
Molecular formula
C22H32O5
InChIKey
OIXWZZRPUMLSMY-UHFFFAOYSA-N
InChI
InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,24-25,27H,8-10,12H2,1-6H3
SMILES (canonical and isomeric)
CC(C)CCC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O

Synonyms

  • Prehumulone/Adprehumulone
  • 3,5,6-trihydroxy-2,6-bis(3-methylbut-2-en-1-yl)-4-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
  • 4-(1-Oxo-4-methylpentyl)-3,5,6-trihydroxy-2,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
376.49 g/molcalc.
Exact mass
376.225 Dacalc.
LogP (octanol/water)
4.64calc.
Topological polar surface area
94.83 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
8calc.
Heavy atoms
27calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.55calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1C=CC=CC1

O=C1C=CC=CC1

1 ring, 7 atoms, the Cyclohexadienone ring system.

137 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Prehumulone suppliers

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Prehumulone price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Prehumulone is traded under.

HS 2914.40Indicative HS code

Ketone-alcohols and ketone-aldehydes

World exports in 2024
$199M
+2.5% vs 2023, imports $247M
2019 to 2024
Top exporters
  1. China29.5%
  2. Germany14.4%
  3. Netherlands12.7%
Top importers
  1. United States37.2%
  2. Netherlands8.5%
  3. Germany6.4%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Prehumulone is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Prehumulone, based on the data on this page

What is Prehumulone?

2-(1-Oxo-4-methylpentyl)-3,5,6-trihydroxy-4,6-bis(3-methyl-2-butenyl)-2,4-cyclohexadien-1-one has been reported in Humulus lupulus.

What is the CAS number of Prehumulone?

The CAS registry number of Prehumulone is 59122-94-0. Other or deprecated CAS numbers: 147714-63-4.

What is the molecular formula and weight of Prehumulone?

The molecular formula of Prehumulone is C22H32O5 and its molar mass is 376.49 g/mol.

What is Prehumulone used for?

Known uses and roles of Prehumulone include building blocks in research and laboratory.

Is Prehumulone hazardous?

No GHS hazard classification for Prehumulone is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Prehumulone?

Prehumulone is usually classified under HS code 291440 (Ketone-alcohols and ketone-aldehydes). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Prehumulone?

Post a free request on CompoundList and suppliers of Prehumulone will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Prehumulone?

Suppliers quote Prehumulone on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Prehumulone

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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