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CAS 18729-48-1 3-METHYLCYCLOPENTANOL molecular structure lightbox
CAS RN: 18729-48-1

3-METHYLCYCLOPENTANOL

  • Product code: SSC-087061
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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, 5g
  • 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 18729-48-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

18729-48-1 / 3-methylcyclopentan-1-ol

Standard CAS: 18729-48-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18729-48-1
Multi CAS
No
Molecular Formula
C6H12O
Molecular Weight
100.160000
Exact Mass
100.088815
SMILES
CC1CCC(C1)O
InChI
InChI=1S/C6H12O/c1-5-2-3-6(7)4-5/h5-7H,2-4H2,1H3
InChIKey
VEALHWXMCIRWGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.02
TPSA
20.23

LogP / Solubility

WLOGP
1.17
MLOGP
1.02
XLogP3
1.2
Consensus LogP
1.13
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.28
Class (SILICOS-IT)
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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