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CAS 2216-45-7 4-Methylbenzyl acetate molecular structure lightbox
CAS RN: 2216-45-7

4-Methylbenzyl acetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251118 10g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-106591
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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: ＞97%
  • 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 2216-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

2216-45-7 / (4-methylphenyl)methyl acetate

Standard CAS: 2216-45-7 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2216-45-7
Multi CAS
No
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
SMILES
CC1=CC=C(C=C1)COC(=O)C
InChI
InChI=1S/C10H12O2/c1-8-3-5-10(6-4-8)7-12-9(2)11/h3-6H,7H2,1-2H3
InChIKey
WDCUPFMSLUIQBH-UHFFFAOYSA-N

Physical Properties

Boiling Point
224.00 to 225.00 °C. @ 760.00 mm Hg

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.65
TPSA
26.3

LogP / Solubility

WLOGP
2.06
MLOGP
1.81
XLogP3
2.4
Consensus LogP
2.09
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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)
-2.26

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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