CAS RN: 16404-54-9
(R)-(-)-4-METHYL-2-PENTANOL
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS16404-54-9
- Purity/Analytical Methods: >99.0%
16404-54-9 / (2R)-4-methylpentan-2-ol
Basic Information
CAS
16404-54-9
Multi CAS
No
Molecular Formula
C6H14O
Molecular Weight
102.170000
Exact Mass
102.104465
SMILES
C[C@H](CC(C)C)O
InChI
InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3/t6-/m1/s1
InChIKey
WVYWICLMDOOCFB-ZCFIWIBFSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.14
TPSA
20.23
LogP / Solubility
WLOGP
1.41
MLOGP
1.23
XLogP3
1.7
Consensus LogP
1.45
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
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)
-2.34
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 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H332 (90.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P319, P370+P378, P403+P233, P403+P235, P405, and P501
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- CAS RN: 16407-55-9
- Product Code: starshine_CAS16407-55-9
- Purity/Analytical method: >99.0%
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