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CAS 24313-49-3 2-PENTANONE-1,1,1,3,3-D5 molecular structure lightbox
CAS RN: 24313-49-3

2-PENTANONE-1,1,1,3,3-D5

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260616 10mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS24313-49-3
  • Purity/Analytical Methods: >99.0%
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24313-49-3 / pentan-2-one

Standard CAS: 24313-49-3 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
24313-49-3
Multi CAS
No
Molecular Formula
C5H10O
Molecular Weight
86.130000
Exact Mass
86.073165
SMILES
CCCC(=O)C
InChI
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3/i2D3,4D2
InChIKey
XNLICIUVMPYHGG-PVGOWFQYSA-N

Physical Properties

Melting Point
-108 °F (NTP, 1992) -76.8 °C -76.9 °C -78 °C -108 °F
Boiling Point
212 to 214 °F at 760 mmHg (NTP, 1992) 102.26 °C 100.00 to 110.00 °C. @ 760.00 mm Hg 102 °C 215 °F
Density
0.809 at 68 °F (USCG, 1999) - Less dense than water; will float 0.809 at 20 °C/4 °C Relative density (water = 1): 0.8 0.801-0.806 0.81
Physical Description
Methyl propyl ketone appears as a clear colorless liquid with the odor of fingernail polish. Flash point 45 °F. Less dense than water and soluble in water. Hence floats on water. Density 0.809 g / cm3. Vapors heavier than air. Liquid Colorless to water-white liquid with a characteristic acetone-like odor; [NIOSH] COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR. colourless to pale yellow, mobile liquid with an ethereal, fruity odour
Appearance
Colorless liquid Colorless to water-white liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
25.59
TPSA
17.07

LogP / Solubility

WLOGP
1.38
MLOGP
1.2
XLogP3
0.9
Consensus LogP
1.16
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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