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CAS 18720-66-6 6-METHYL-3-HEPTANOL molecular structure lightbox
CAS RN: 18720-66-6

6-METHYL-3-HEPTANOL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS18720-66-6
  • Purity/Analytical Methods: >99.0%
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18720-66-6 / 6-methylheptan-3-ol

Standard CAS: 18720-66-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18720-66-6
Multi CAS
No
Molecular Formula
C8H18O
Molecular Weight
130.230000
Exact Mass
130.135765
SMILES
CCC(CCC(C)C)O
InChI
InChI=1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3
InChIKey
MNBIBGDICHMQFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.37
TPSA
20.23

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-1.96

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)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H226 (50%): Flammable liquid and vapor [Warning Flammable liquids] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501

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