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CAS 13706-86-0 5-Methyl-2,3-hexanedione molecular structure lightbox
CAS RN: 13706-86-0

5-Methyl-2,3-hexanedione

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250113 5ml In stock Shanghai, Guangdong Inquiry
  • Product code: ICTM0752
  • Purity/Analytical Methods: >94.0%(GC)
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13706-86-0 / 5-methylhexane-2,3-dione

Standard CAS: 13706-86-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
13706-86-0
Multi CAS
No
Molecular Formula
C7H12O2
Molecular Weight
128.170000
Exact Mass
128.083730
SMILES
CC(C)CC(=O)C(=O)C
InChI
InChI=1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3
InChIKey
PQCLJXVUAWLNSV-UHFFFAOYSA-N

Physical Properties

Density
0.908 (22°)
Physical Description
yellowish liquid oil with a butter odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.71
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
35.14
TPSA
34.14

LogP / Solubility

WLOGP
1.19
MLOGP
1.04
XLogP3
0.9
Consensus LogP
1.04
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-2.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (91.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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