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CAS 2049-95-8 tert-Amylbenzene molecular structure lightbox
CAS RN: 2049-95-8

tert-Amylbenzene

Product Availability

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251018 100ml In stock Inquiry
Batchno.20251120 25ml Out of stock Inquiry
Batchno.20250106 500ml Out of stock Inquiry
  • Product code: SSC-096405
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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 2049-95-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry

2049-95-8 / 2-methylbutan-2-ylbenzene

Standard CAS: 2049-95-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2049-95-8
Multi CAS
No
Molecular Formula
C11H16
Molecular Weight
148.240000
Exact Mass
148.125201
SMILES
CCC(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKey
QHTJSSMHBLGUHV-UHFFFAOYSA-N

Physical Properties

Physical Description
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
Molar refractivity
49.76
TPSA
0.0000

LogP / Solubility

WLOGP
3.37
MLOGP
2.96
XLogP3
4.7
Consensus LogP
3.68
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-1.23

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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