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CAS 504-20-1 2,6-DIMETHYL-2,5-HEPTADIEN-4-ONE molecular structure lightbox
CAS RN: 504-20-1

2,6-DIMETHYL-2,5-HEPTADIEN-4-ONE

  • Product code: SSC-156922
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 504-20-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

504-20-1 / 2,6-dimethylhepta-2,5-dien-4-one

Standard CAS: 504-20-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
504-20-1
Multi CAS
No
Molecular Formula
C9H14O
Molecular Weight
138.210000
Exact Mass
138.104465
InChI
InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3
InChIKey
MTZWHHIREPJPTG-UHFFFAOYSA-N

Physical Properties

Melting Point
28 °C
Boiling Point
198 °C
Density
Relative density (water = 1): 0.9
Physical Description
Phorone appears as a yellowish liquid with a solvent-like odor. Combustible but difficult to ignite. Used as a solvent for lacquers and coatings. Yellow liquid or yellowish-green solid; mp = 28 deg C; [Merck Index] Clear dark yellow liquid; mp = 23-26 deg C; YELLOW-TO-GREEN LIQUID OR CRYSTALS.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
43.87
TPSA
17.07

LogP / Solubility

WLOGP
2.49
MLOGP
2.18
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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