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CAS 2622-21-1 1-vinylcyclohexene molecular structure lightbox
CAS RN: 2622-21-1

1-vinylcyclohexene

  • Product code: SSC-123438
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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 2622-21-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2622-21-1 / 1-ethenylcyclohexene

Standard CAS: 2622-21-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2622-21-1
Multi CAS
No
Molecular Formula
C8H12
Molecular Weight
108.180000
Exact Mass
108.093900
SMILES
C=CC1=CCCCC1
InChI
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2,6H,1,3-5,7H2
InChIKey
SDRZFSPCVYEJTP-UHFFFAOYSA-N

Physical Properties

Melting Point
-150 °F (NTP, 1992) -150 °F
Boiling Point
259 to 261 °F at 760 mmHg (NTP, 1992) 145 °C @ 760 MM HG 259-261 °F
Density
0.8303 at 68 °F (USCG, 1999) - Less dense than water; will float 0.8623 @ 15 °C/4 °C 0.83
Physical Description
Vinylcyclohexene is a colorless liquid. Floats on water. (USCG, 1999) Liquid; Gas or Vapor Colorless to slightly yellow liquid with a sweet aromatic odor at 0.5 ppm; [AIHA] Colorless liquid.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
1
Molar refractivity
36.75
TPSA
0.0000

LogP / Solubility

WLOGP
2.67
MLOGP
2.34
XLogP3
2.8
Consensus LogP
2.6
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-1.48

Drug-likeness / Medicinal Chemistry

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

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