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CAS 3848-24-6 2,3-HEXANEDIONE molecular structure lightbox
CAS RN: 3848-24-6

2,3-HEXANEDIONE

Product Availability

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250207 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS3848-24-6
  • Purity/Analytical Methods: >99.0%
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3848-24-6 / hexane-2,3-dione

Standard CAS: 3848-24-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
3848-24-6
Multi CAS
No
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3
InChIKey
MWVFCEVNXHTDNF-UHFFFAOYSA-N

Physical Properties

Melting Point
-30.00 °C. @ 760.00 mm Hg
Boiling Point
262 °F at 760 mmHg (NTP, 1992) 128.00 °C. @ 760.00 mm Hg
Density
0.934 at 66 °F (NTP, 1992) - Less dense than water; will float 0.930-0.950
Physical Description
2,3-hexanedione is a yellow liquid. Sharp penetrating odor in high concentrations. Sweet, aromatic odor when diluted. (NTP, 1992) yellow, oily liquid with a butter-sweet odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
30.6
TPSA
34.14

LogP / Solubility

WLOGP
0.94
MLOGP
0.82
XLogP3
0.4
Consensus LogP
0.72
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-2.75

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

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