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CAS 1333-38-6 5-methylfuran-2-one molecular structure lightbox
CAS RN: 1333-38-6

5-methylfuran-2-one

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Batchno.20260225 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1333-38-6
  • Purity/Analytical Methods: >99.0%
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1333-38-6 / 2-methyl-2H-furan-5-one

Standard CAS: 1333-38-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1333-38-6
Multi CAS
No
Molecular Formula
C5H6O2
Molecular Weight
98.100000
Exact Mass
98.036779
SMILES
CC1C=CC(=O)O1
InChI
InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3
InChIKey
BGLUXFNVVSVEET-UHFFFAOYSA-N

Physical Properties

Melting Point
18 °C
Boiling Point
208.00 to 210.00 °C. @ 760.00 mm Hg
Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.4
H-bond acceptors
2
Molar refractivity
24.69
TPSA
26.3

LogP / Solubility

WLOGP
0.49
MLOGP
0.42
XLogP3
0.6
Consensus LogP
0.5
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very 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)
-2.97

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)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (50%): Combustible liquid [Warning Flammable liquids] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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