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CAS 876-98-2 2,6-xylyl acetate molecular structure lightbox
CAS RN: 876-98-2

2,6-xylyl acetate

  • Product code: SSC-197751
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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: 5g
  • 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 876-98-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

876-98-2 / (2,6-dimethylphenyl) acetate

Standard CAS: 876-98-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
876-98-2
Multi CAS
Yes
Molecular Formula
C10H12O2
Molecular Weight
164.200000
Exact Mass
164.083730
InChI
InChI=1S/C10H12O2/c1-7-5-4-6-8(2)10(7)12-9(3)11/h4-6H,1-3H3
InChIKey
UDDBRJGGGUMTQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.23
TPSA
26.3

LogP / Solubility

WLOGP
2.23
MLOGP
1.96
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.14

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

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