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CAS 597-96-6 3-METHYL-3-HEXANOL molecular structure lightbox
CAS RN: 597-96-6

3-METHYL-3-HEXANOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250917 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS597-96-6
  • Purity/Analytical Methods: >99.0%
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597-96-6 / 3-methylhexan-3-ol

Standard CAS: 597-96-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
597-96-6
Multi CAS
Yes
Molecular Formula
C7H16O
Molecular Weight
116.200000
Exact Mass
116.120115
InChI
InChI=1S/C7H16O/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3
InChIKey
KYWJZCSJMOILIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
35.82
TPSA
20.23

LogP / Solubility

WLOGP
1.95
MLOGP
1.7
XLogP3
1.9
Consensus LogP
1.85
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.92
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.39
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)
-2.05

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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