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CAS 500-02-7 4-isopropylcyclohex-2-en-1-one molecular structure lightbox
CAS RN: 500-02-7

4-isopropylcyclohex-2-en-1-one

  • Product code: SSC-156287
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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 500-02-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

500-02-7 / 4-propan-2-ylcyclohex-2-en-1-one

Standard CAS: 500-02-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
500-02-7
Multi CAS
Yes
Molecular Formula
C9H14O
Molecular Weight
138.210000
Exact Mass
138.104465
InChI
InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
InChIKey
AANMVENRNJYEMK-UHFFFAOYSA-N

Physical Properties

Density
0.930-0.950
Physical Description
Colourless liquid; woody minty herbaceous
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.71
TPSA
17.07

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
2
Consensus LogP
2.03
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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