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CAS 472-66-2 2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE molecular structure lightbox
CAS RN: 472-66-2

2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-ACETALDEHYDE

  • Product code: SSC-154154
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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: 1g
  • 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 472-66-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

472-66-2 / 2-(2,6,6-trimethylcyclohexen-1-yl)acetaldehyde

Standard CAS: 472-66-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
472-66-2
Multi CAS
No
Molecular Formula
C11H18O
Molecular Weight
166.260000
Exact Mass
166.135765
InChI
InChI=1S/C11H18O/c1-9-5-4-7-11(2,3)10(9)6-8-12/h8H,4-7H2,1-3H3
InChIKey
VHTFHZGAMYUZEP-UHFFFAOYSA-N

Physical Properties

Boiling Point
58.00 to 59.00 °C. @ 760.40 mm Hg
Density
0.873-0.885 (20°)
Physical Description
A clear, colourless to pale yellow liquid; herbaceous aroma.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51.01
TPSA
17.07

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
2.2
Consensus LogP
2.68
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly 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)
-1.53

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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