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CAS 2445-77-4 2-Methylbutyl Isovalerate molecular structure lightbox
CAS RN: 2445-77-4

2-Methylbutyl Isovalerate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260701 5ml / 25ml / 100ml / 500ml Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-118934
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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: ≥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 2445-77-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25ml ≥95% 0 Out of Stock Hong Kong Inquiry

2445-77-4 / 2-methylbutyl 3-methylbutanoate

Standard CAS: 2445-77-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2445-77-4
Multi CAS
No
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
SMILES
CCC(C)COC(=O)CC(C)C
InChI
InChI=1S/C10H20O2/c1-5-9(4)7-12-10(11)6-8(2)3/h8-9H,5-7H2,1-4H3
InChIKey
CYGPPWVXOWCHJB-UHFFFAOYSA-N

Physical Properties

Boiling Point
191.00 to 195.00 °C. @ 760.00 mm Hg
Density
0.852-0.857
Physical Description
colourless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
49.87
TPSA
26.3

LogP / Solubility

WLOGP
2.62
MLOGP
2.3
XLogP3
3.1
Consensus LogP
2.67
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately 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)
-1.91

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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