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CAS 123-17-1 2,6,8-Trimethyl-4-nonanol (threo- and erythro- mixture) molecular structure lightbox
CAS RN: 123-17-1

2,6,8-Trimethyl-4-nonanol (threo- and erythro- mixture)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250522 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTT2279
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123-17-1 / 2,6,8-trimethylnonan-4-ol

Standard CAS: 123-17-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
123-17-1
Multi CAS
No
Molecular Formula
C12H26O
Molecular Weight
186.330000
Exact Mass
186.198365
SMILES
CC(C)CC(C)CC(CC(C)C)O
InChI
InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3
InChIKey
LFEHSRSSAGQWNI-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.7
TPSA
20.23

LogP / Solubility

WLOGP
3.47
MLOGP
3.05
XLogP3
4.3
Consensus LogP
3.61
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-1.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (37.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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