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CAS 1643540-34-4 1,3-di-tert-butyl-5-heptylbenzene molecular structure lightbox
CAS RN: 1643540-34-4

1,3-di-tert-butyl-5-heptylbenzene

Product Availability

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250115 100mg Out of stock Inquiry
Batchno.20260512 250mg Out of stock Inquiry
  • Product code: SSC-071777
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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: 1g
  • 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 1643540-34-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1643540-34-4 / 1,3-ditert-butyl-5-heptylbenzene

Standard CAS: 1643540-34-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1643540-34-4
Multi CAS
No
Molecular Formula
C21H36
Molecular Weight
288.500000
Exact Mass
288.281701
SMILES
CCCCCCCC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C21H36/c1-8-9-10-11-12-13-17-14-18(20(2,3)4)16-19(15-17)21(5,6)7/h14-16H,8-13H2,1-7H3
InChIKey
DJFMWXBOTDQZNH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
6
Molar refractivity
96.31
TPSA
0.0000

LogP / Solubility

WLOGP
6.79
MLOGP
5.99
XLogP3
8.8
Consensus LogP
7.19
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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