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CAS 21239-29-2 ETHYL 3,5-DIMETHYLBENZOATE molecular structure lightbox
CAS RN: 21239-29-2

ETHYL 3,5-DIMETHYLBENZOATE

  • Product code: SSC-101453
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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: ≥99%
  • 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 21239-29-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥99% 0 Out of Stock Shanghai Inquiry

21239-29-2 / ethyl 3,5-dimethylbenzoate

Standard CAS: 21239-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21239-29-2
Multi CAS
No
Molecular Formula
C11H14O2
Molecular Weight
178.230000
Exact Mass
178.099380
SMILES
CCOC(=O)C1=CC(=CC(=C1)C)C
InChI
InChI=1S/C11H14O2/c1-4-13-11(12)10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3
InChIKey
IHAAVLXHNOZMBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
51.87
TPSA
26.3

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.05

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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