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CAS 79-77-6 β-Lonone molecular structure lightbox
CAS RN: 79-77-6

β-Lonone

  • Product code: SSC-188212
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 79-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Hong Kong Inquiry

79-77-6 / 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

Standard CAS: 79-77-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
79-77-6
Multi CAS
Yes
Molecular Formula
C13H20O
Molecular Weight
192.300000
Exact Mass
192.151415
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3
InChIKey
PSQYTAPXSHCGMF-UHFFFAOYSA-N

Physical Properties

Melting Point
-35 °C
Boiling Point
284 °F at 18 mmHg (NTP, 1992) 271 °C at 760 mm Hg Pale yellow to yellow liquid; Specific gravity: 0.933-0.937 25/25 °C; Boiling point: 126-128 °C at 12 mm Hg /mixed ionone isomers/
Density
0.9462 (NTP, 1992) - Less dense than water; will float 0.9461 at 20/4 °C
Physical Description
Beta-ionone is a colorless to light yellow liquid with an odor of cedar wood. In very dilute alcoholic solution the odor resembles odor of violets. Used in perfumery. Liquid; Liquid, Other Solid
Appearance
Colorless to pale, straw-colored liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.15
TPSA
17.07

LogP / Solubility

WLOGP
3.66
MLOGP
3.22
XLogP3
2.9
Consensus LogP
3.26
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-1.3

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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