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CAS 18826-61-4 3-METHYLPHENYLACETONE molecular structure lightbox
CAS RN: 18826-61-4

3-METHYLPHENYLACETONE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250715 50mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18826-61-4
  • Purity/Analytical Methods: >99.0%
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18826-61-4 / 1-(3-methylphenyl)propan-2-one

Standard CAS: 18826-61-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18826-61-4
Multi CAS
No
Molecular Formula
C10H12O
Molecular Weight
148.200000
Exact Mass
148.088815
SMILES
CC1=CC(=CC=C1)CC(=O)C
InChI
InChI=1S/C10H12O/c1-8-4-3-5-10(6-8)7-9(2)11/h3-6H,7H2,1-2H3
InChIKey
OWZZXUNOENOULT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.56
TPSA
17.07

LogP / Solubility

WLOGP
2.13
MLOGP
1.87
XLogP3
2.1
Consensus LogP
2.03
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
Class (SILICOS-IT)
Moderately 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)
-2.11

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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