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CAS 7789-99-3 2-Methylpentyl Acetate molecular structure lightbox
CAS RN: 7789-99-3

2-Methylpentyl Acetate

  • Product code: SSC-187439
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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: 25ml
  • Available purity: ≥98%
  • 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 7789-99-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥98% 0 Out of Stock Beijing Inquiry

7789-99-3 / 2-methylpentyl acetate

Standard CAS: 7789-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7789-99-3
Multi CAS
No
Molecular Formula
C8H16O2
Molecular Weight
144.210000
Exact Mass
144.115030
InChI
InChI=1S/C8H16O2/c1-4-5-7(2)6-10-8(3)9/h7H,4-6H2,1-3H3
InChIKey
UZTVUHTZGGZFCI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
40.71
TPSA
26.3

LogP / Solubility

WLOGP
1.99
MLOGP
1.74
XLogP3
2.7
Consensus LogP
2.14
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.19

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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