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CAS 2040-14-4 ETHYL-O-TOLYL KETONE molecular structure lightbox
CAS RN: 2040-14-4

ETHYL-O-TOLYL KETONE

  • Product code: SSC-095993
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2040-14-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

2040-14-4 / 2-methyl-1-phenylpropan-1-one

Standard CAS: 2040-14-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2040-14-4
Multi CAS
No
Molecular Formula
C10H12O
Molecular Weight
148.200000
Exact Mass
148.088815
SMILES
CC(C)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
BSMGLVDZZMBWQB-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
45.61
TPSA
17.07

LogP / Solubility

WLOGP
2.53
MLOGP
2.22
XLogP3
2.7
Consensus LogP
2.48
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-1.83

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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