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CAS 1901-26-4 3-methyl-4-phenyl-3-buten-2-one molecular structure lightbox
CAS RN: 1901-26-4

3-methyl-4-phenyl-3-buten-2-one

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Batchno.20250909 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1901-26-4
  • Purity/Analytical Methods: >99.0%
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1901-26-4 / (E)-3-methyl-4-phenylbut-3-en-2-one

Standard CAS: 1901-26-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1901-26-4
Multi CAS
No
Molecular Formula
C11H12O
Molecular Weight
160.210000
Exact Mass
160.088815
SMILES
C/C(=C\C1=CC=CC=C1)/C(=O)C
InChI
InChI=1S/C11H12O/c1-9(10(2)12)8-11-6-4-3-5-7-11/h3-8H,1-2H3/b9-8+
InChIKey
BQJFBHBDOAIIGS-CMDGGOBGSA-N

Physical Properties

Physical Description
pale yellow crystalline solid with a sweet, fruity, berry, camphor odour
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
50.77
TPSA
17.07

LogP / Solubility

WLOGP
2.68
MLOGP
2.35
XLogP3
2.1
Consensus LogP
2.38
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-1.8

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 89 of 90 companies (only 1.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

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