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CAS 5435-64-3 3,5,5-Trimethylhexanal molecular structure lightbox
CAS RN: 5435-64-3

3,5,5-Trimethylhexanal

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 25ml / 100ml Out of stock 8-10 business days Inquiry
  • Product code: SSC-161987
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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: 100g
  • 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 5435-64-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

5435-64-3 / 3,5,5-trimethylhexanal

Standard CAS: 5435-64-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
5435-64-3
Multi CAS
No
Molecular Formula
C9H18O
Molecular Weight
142.240000
Exact Mass
142.135765
InChI
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChIKey
WTPYRCJDOZVZON-UHFFFAOYSA-N

Physical Properties

Melting Point
less than -60 °C < -60 °C
Boiling Point
173 °C 67.00 to 68.00 °C. @ 2.50 mm Hg
Density
0.820 g/cu cm at 20 °C 0.817-0.823
Physical Description
Liquid colourless to pale yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
43.92
TPSA
17.07

LogP / Solubility

WLOGP
2.65
MLOGP
2.32
XLogP3
2.7
Consensus LogP
2.56
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
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)
-1.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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