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CAS 1573-28-0 3,6-DIMETHYL-3-HEPTANOL molecular structure lightbox
CAS RN: 1573-28-0

3,6-DIMETHYL-3-HEPTANOL

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250217 10g Out of stock 5-7 business days Inquiry
Batchno.20251227 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS1573-28-0
  • Purity/Analytical Methods: >99.0%
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1573-28-0 / 3,6-dimethylheptan-3-ol

Standard CAS: 1573-28-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1573-28-0
Multi CAS
No
Molecular Formula
C9H20O
Molecular Weight
144.250000
Exact Mass
144.151415
SMILES
CCC(C)(CCC(C)C)O
InChI
InChI=1S/C9H20O/c1-5-9(4,10)7-6-8(2)3/h8,10H,5-7H2,1-4H3
InChIKey
HVPGGLNDHUWMLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.99
TPSA
20.23

LogP / Solubility

WLOGP
2.58
MLOGP
2.27
XLogP3
2.7
Consensus LogP
2.52
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-1.77

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (90.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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