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CAS 3452-97-9 3,5,5-Trimethyl-1-hexanol molecular structure lightbox
CAS RN: 3452-97-9

3,5,5-Trimethyl-1-hexanol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250902 5ml / 25ml / 100ml / 500ml / 2.5L / 10L Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong, Chongqing Inquiry
  • Product code: SSC-140997
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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: 25g
  • 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 3452-97-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

3452-97-9 / 3,5,5-trimethylhexan-1-ol

Standard CAS: 3452-97-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3452-97-9
Multi CAS
No
Molecular Formula
C9H20O
Molecular Weight
144.250000
Exact Mass
144.151415
InChI
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChIKey
BODRLKRKPXBDBN-UHFFFAOYSA-N

Physical Properties

Melting Point
-70 °C
Boiling Point
193-202 °C
Density
Relative density (water = 1): 0.83 0.835 (20°/20°)
Physical Description
Liquid Colorless liquid; [ICSC] COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. colourless, to yellow oily liquid or solid with a strong, oily, herbaceous odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.94
TPSA
20.23

LogP / Solubility

WLOGP
2.44
MLOGP
2.14
XLogP3
3
Consensus LogP
2.53
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-1.87

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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